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Author |
Bafekry, A.; Stampfl, C.; Akgenc, B.; Mortazavi, B.; Ghergherehchi, M.; Nguyen, C.V. |
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Title |
Embedding of atoms into the nanopore sites of the C₆N₆ and C₆N₈ porous carbon nitride monolayers with tunable electronic properties |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Physical Chemistry Chemical Physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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Volume |
22 |
Issue |
11 |
Pages |
6418-6433 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Using first-principles calculations, we study the effect of embedding various atoms into the nanopore sites of both C6N6 and C6N8 monolayers. Our results indicate that the embedded atoms significantly affect the electronic and magnetic properties of C6N6 and C6N8 monolayers and lead to extraordinary and multifarious electronic properties, such as metallic, half-metallic, spin-glass semiconductor and dilute-magnetic semiconductor behaviour. Our results reveal that the H atom concentration dramatically affects the C6N6 monolayer. On increasing the H coverage, the impurity states also increase due to H atoms around the Fermi-level. C6N6 shows metallic character when the H atom concentration reaches 6.25%. Moreover, the effect of charge on the electronic properties of both Cr@C6N6 and C@C6N8 is also studied. Cr@C6N6 is a ferromagnetic metal with a magnetic moment of 2.40 mu(B), and when 0.2 electrons are added and removed, it remains a ferromagnetic metal with a magnetic moment of 2.57 and 2.77 mu(B), respectively. Interestingly, one can observe a semi-metal, in which the VBM and CBM in both spin channels touch each other near the Fermi-level. C@C6N8 is a semiconductor with a nontrivial band gap. When 0.2 electrons are removed, it remains metallic, and under excess electronic charge, it exhibits half-metallic behaviour. |
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Wos |
000523409400037 |
Publication Date |
2020-02-20 |
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Series Issue |
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Edition |
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ISSN |
1463-9076; 1463-9084 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.3 |
Times cited |
17 |
Open Access  |
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Notes |
; This work was supported by a National Research Foundation of Korea (NRF) grant funded by the Korean government (MSIT) (NRF-2017R1A2B2011989). ; |
Approved |
Most recent IF: 3.3; 2020 IF: 4.123 |
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Call Number |
UA @ admin @ c:irua:168617 |
Serial |
6504 |
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Author |
Bekaert, J.; Khestanova, E.; Hopkinson, D.G.; Birkbeck, J.; Clark, N.; Zhu, M.; Bandurin, D.A.; Gorbachev, R.; Fairclough, S.; Zou, Y.; Hamer, M.; Terry, D.J.; Peters, J.J.P.; Sanchez, A.M.; Partoens, B.; Haigh, S.J.; Milošević, M.V.; Grigorieva, I., V |
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Title |
Enhanced superconductivity in few-layer TaS₂ due to healing by oxygenation |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Nano Letters |
Abbreviated Journal |
Nano Lett |
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Volume |
20 |
Issue |
5 |
Pages |
3808-3818 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
When approaching the atomically thin limit, defects and disorder play an increasingly important role in the properties of two-dimensional (2D) materials. While defects are generally thought to negatively affect superconductivity in 2D materials, here we demonstrate the contrary in the case of oxygenation of ultrathin tantalum disulfide (TaS2). Our first-principles calculations show that incorporation of oxygen into the TaS2 crystal lattice is energetically favorable and effectively heals sulfur vacancies typically present in these crystals, thus restoring the electronic band structure and the carrier density to the intrinsic characteristics of TaS2. Strikingly, this leads to a strong enhancement of the electron-phonon coupling, by up to 80% in the highly oxygenated limit. Using transport measurements on fresh and aged (oxygenated) few-layer TaS2, we found a marked increase of the superconducting critical temperature (T-c) upon aging, in agreement with our theory, while concurrent electron microscopy and electron-energy loss spectroscopy confirmed the presence of sulfur vacancies in freshly prepared TaS2 and incorporation of oxygen into the crystal lattice with time. Our work thus reveals the mechanism by which certain atomic-scale defects can be beneficial to superconductivity and opens a new route to engineer T-c in ultrathin materials. |
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Wos |
000535255300114 |
Publication Date |
2020-04-20 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1530-6984 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
10.8 |
Times cited |
16 |
Open Access |
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Notes |
; This work was supported by Research Foundation-Flanders (FWO). J.Be. acknowledges support of a postdoctoral fellowship of the FWO. The computational resources and services used for the first-principles calculations in this work were provided by the VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government-department EWI. S.J.H., D.H., and S.F. would like to thank the Engineering and Physical Sciences Research Council (EPSRC) U.K (grants EP/R031711/1, EP/P009050/1 and the Graphene NOWNANO CDT) and the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation program (grant agreement ERC-2016-STG-EvoluTEM-715502, the Hetero2D Synergy grant and EC-FET Graphene Flagship) for funding. We thank Diamond Light Source for access and support in use of the electron Physical Science Imaging Centre (Instrument E02 and proposal numbers EM19315 and MG21597) that contributed to the results presented here. ; |
Approved |
Most recent IF: 10.8; 2020 IF: 12.712 |
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Call Number |
UA @ admin @ c:irua:170264 |
Serial |
6507 |
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Author |
Spiller, M.; Muys, M.; Papini, G.; Sakarika, M.; Buyle, M.; Vlaeminck, S.E. |
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Title |
Environmental impact of microbial protein from potato wastewater as feed ingredient : comparative consequential life cycle assessment of three production systems and soybean meal |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Water Research |
Abbreviated Journal |
Water Res |
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Volume |
171 |
Issue |
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Pages |
115406 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL); Energy and Materials in Infrastructure and Buildings (EMIB) |
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Abstract |
Livestock production is utilizing large amounts of protein-rich feed ingredients such as soybean meal. The proven negative environmental impacts of soybean meal production incentivize the search for alternative protein sources. One promising alternative is Microbial Protein (MP), i.e. dried microbial biomass. To date, only few life cycle assessments (LCAs) for MP have been carried out, none of which has used a consequential modelling approach nor has been investigating the production of MP on food and beverage wastewater. Therefore, the objective of this study is to evaluate the environmental impact of MP production on a food and beverage effluent as a substitute for soybean meal using a consequential modelling approach. Three different types of MP production were analysed, namely consortia containing Aerobic Heterotrophic Bacteria (AHB), Microalgae and AHB (MaB), and Purple Non-Sulfur Bacteria (PNSB). The production of MP was modelled for high-strength potato wastewater (COD = 10 kg/m3) at a flow rate of 1,000 m3/day. LCA results were compared against soybean meal production for the endpoint impact categories human health, ecosystems, and resources. Soybean meal showed up to 52% higher impact on human health and up to 87% higher impact on ecosystems than MP. However, energy-related aspects resulted in an 8–88% higher resource exploitation for MP. A comparison between the MP production systems showed that MaB performed best when considering ecosystems (between 13 and 14% better) and resource (between 71 and 80% better) impact categories, while AHB and PNSB had lower values for the impact category human health (8–12%). The sensitivity analysis suggests that the conclusions drawn are robust as in the majority of 1,000 Monte Carlo runs the initial results are confirmed. In conclusion, it is suggested that MP is an alternative protein source of comparatively low environmental impact that should play a role in the future protein transition, in particular when further process improvements can be implemented and more renewable or waste energy sources will be used. |
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Wos |
000514748900032 |
Publication Date |
2019-12-18 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0043-1354 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
12.8 |
Times cited |
10 |
Open Access |
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Notes |
; The authors would like to thank (i) the MIP i-Cleantech Flanders (Milieu innovatieplatform; Environment innovation platform) project Microbial Nutrients on Demand (MicroNOD; 150360) for financial support, (ii) the Research Foundation Flanders (FWO-Vlaanderen) for supporting Gustavo Papini with a doctoral fellowship (strategic basic research; 1S38917N), (iii) Research Foundation Flanders (FWO-Vlaanderen) for supporting Matthias Buyle with a post-doctoral fellowship (Postdoctoral Fellow junior; 1207520N), and (iv) Bo Weidema, Abbas Alloul, Yixing Sui and Tim Van Winckel for their insightful discussions. ; |
Approved |
Most recent IF: 12.8; 2020 IF: 6.942 |
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Call Number |
UA @ admin @ c:irua:164944 |
Serial |
6509 |
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Author |
Parchomenko, A.; Nelen, D.; Gillabel, J.; Vrancken, K.C.M.; Rechberger, H. |
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Title |
Evaluation of the resource effectiveness of circular economy strategies through multilevel statistical entropy analysis |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Resources Conservation And Recycling |
Abbreviated Journal |
Resour Conserv Recy |
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Volume |
161 |
Issue |
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Pages |
104925-16 |
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Keywords |
A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
In a circular economy (CE), materials, components and products should be kept at the highest level of functionality, while phenomena like dilution, mixing and contamination, often referred to as the loss of resources, should be avoided. One method that can assess the performance of systems to concentrate or avoid dilution of resources is Statistical Entropy Analysis (SEA). Up till now, the method has been applied on the substance level (elements and compounds) only, but showed its applicability to various scales and a variety of systems. Further development of the method allowed to consider information on the product, component and material levels, which makes the method applicable to different combinations of CE strategies, both destructive (e.g. recycling) and non-destructive (e.g. reuse). The method is demonstrated on a simplified vehicle life-cycle, which is modeled through four component groups and six materials. It shows that the method allows to evaluate different CE strategies and identify critical stages which lead to the most severe resource and functionality losses. Based on the methods results, it is possible to determine a perfect circularity reference level, representing a system state that preserves functionality and avoids resource losses. The introduction of a circularity reference level enables the establishment of a framework for resource effectiveness in which diluting and concentrating effects of activities (e.g. sorting) are quantified. The distance of a system to an ideal circular state determines the deviation from a resource-effective system that maintains the original product functionality over a maximum period of time, with minimal efforts. |
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Wos |
000569610400032 |
Publication Date |
2020-06-20 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0921-3449 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
13.2 |
Times cited |
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Open Access |
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Notes |
; The authors would like to acknowledge the support of Prof. David Laner for his valuable inputs, as well as the financial support of Vito (Flemish Institute for Technological Research) and Altstoff Recycling Austria AG (ARA). ; |
Approved |
Most recent IF: 13.2; 2020 IF: 3.313 |
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Call Number |
UA @ admin @ c:irua:171925 |
Serial |
6512 |
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Author |
Vanderveken, F.; Ahmad, H.; Heyns, M.; Sorée, B.; Adelmann, C.; Ciubotaru, F. |
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Title |
Excitation and propagation of spin waves in non-uniformly magnetized waveguides |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Journal Of Physics D-Applied Physics |
Abbreviated Journal |
J Phys D Appl Phys |
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Volume |
53 |
Issue |
49 |
Pages |
495006 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The characteristics of spin waves in ferromagnetic waveguides with non-uniform magnetization have been investigated for situations where the shape anisotropy field of the waveguide is comparable to the external bias field. Spin-wave generation was realized by the magnetoelastic effect by applying normal and shear strain components, as well as by the Oersted field emitted by an inductive antenna. The magnetoelastic excitation field has a non-uniform profile over the width of the waveguide because of the non-uniform magnetization orientation, whereas the Oersted field remains uniform. Using micromagnetic simulations, we indicate that both types of excitation fields generate quantised width modes with both odd and even mode numbers as well as tilted phase fronts. We demonstrate that these effects originate from the average magnetization orientation with respect to the main axes of the magnetic waveguide. Furthermore, it is indicated that the excitation efficiency of the second-order mode generally surpasses that of the first-order mode due to their symmetry. The relative intensity of the excited modes can be controlled by the strain state as well as by tuning the dimensions of the excitation area. Finally, we demonstrate that the nonreciprocity of spin-wave radiation due to the chirality of an Oersted field generated by an inductive antenna is absent for magnetoelastic spin-wave excitation. |
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Wos |
000575331600001 |
Publication Date |
2020-08-26 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0022-3727 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.4 |
Times cited |
1 |
Open Access |
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Notes |
; This work has been supported by imec's industrial affiliate program on beyond-CMOS logic. It has also received funding from the European Union's Horizon 2020 research and innovation program within the FET-OPEN project CHIRON under grant agreement No. 801055. F V acknowledges financial support from the Research Foundation -Flanders (FWO) through grant No. 1S05719N. ; |
Approved |
Most recent IF: 3.4; 2020 IF: 2.588 |
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Call Number |
UA @ admin @ c:irua:172641 |
Serial |
6515 |
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Author |
Saberi-Pouya, S.; Conti, S.; Perali, A.; Croxall, A.F.; Hamilton, A.R.; Peeters, F.M.; Neilson, D. |
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Title |
Experimental conditions for the observation of electron-hole superfluidity in GaAs heterostructures |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
101 |
Issue |
14 |
Pages |
140501-140506 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The experimental parameter ranges needed to generate superfluidity in optical and drag experiments in GaAs double quantum wells are determined using a formalism that includes self-consistent screening of the Coulomb pairing interaction in the presence of the superfluid. The very different electron and hole masses in GaAs make this a particularly interesting system for superfluidity with exotic superfluid phases predicted in the BCS-Bose-Einstein condensation crossover regime. We find that the density and temperature ranges for superfluidity cover the range for which optical experiments have observed indications of superfluidity but that existing drag experiments lie outside the superfluid range. We also show that, for samples with low mobility with no macroscopically connected superfluidity, if the superfluidity survives in randomly distributed localized pockets, standard quantum capacitance measurements could detect these pockets. |
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Wos |
000523627600001 |
Publication Date |
2020-04-06 |
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Abbreviated Series Title |
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Series Volume |
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Edition |
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ISSN |
2469-9969; 2469-9950 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.7 |
Times cited |
18 |
Open Access |
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Notes |
; We thank K. Das Gupta, F. Dubin, U. Siciliani de Cumis, M. Pini, and J. Waldie for illuminating discus-sions. This work was partially supported by the Flemish Science Foundation (FWO-Vl) and the Australian Government through the Australian Research Council Centre of Excellence in Future Low-Energy Electronics (Project No. CE170100039). ; |
Approved |
Most recent IF: 3.7; 2020 IF: 3.836 |
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Call Number |
UA @ admin @ c:irua:168561 |
Serial |
6517 |
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Author |
Bekaert, J.; Sevik, C.; Milošević, M.V. |
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Title |
First-principles exploration of superconductivity in MXenes |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
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Volume |
12 |
Issue |
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Pages |
17354-17361 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
MXenes are an emerging class of two-dimensional materials, which in their thinnest limit consist of a monolayer of carbon or nitrogen (X) sandwiched between two transition metal (M) layers. We have systematically searched for superconductivity among MXenes for a range of transition metal elements, based on a full first-principles characterization in combination with the Eliashberg formalism. Thus, we identified six superconducting MXenes: three carbides (Mo2C, W2C and Sc2C) and three nitrides (Mo2N, W2N and Ta2N). The highest critical temperature of similar to 16 K is found in Mo2N, for which a successful synthesis method has been established [Urbankowskiet al.,Nanoscale, 2017,9, 17722-17730]. Moreover, W2N presents a novel case of competing superconducting and charge density wave phases. |
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Wos |
000563481700017 |
Publication Date |
2020-08-07 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2040-3364 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.7 |
Times cited |
15 |
Open Access |
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Notes |
; This work is supported by The Scientific and Technological Research Council of Turkey (TUBITAK) under the contract number COST-118F187, the Air Force Office of Scientific Research under award number FA9550-19-1-7048, by Research Foundation-Flanders (FWO) and the University of Antwerp (BOF). The collaboration was fostered by COST action NANOCOHYBRI (CA16218). Computational resources were provided by the High Performance and Grid Computing Center (TRGrid e-Infrastructure) of TUBITAK ULAKBIM, the National Center for High Performance Computing (UHeM) of Istanbul Technical University, and by the VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government – department EWI. J. B. acknowledges support of a postdoctoral fellowship of the FWO. ; |
Approved |
Most recent IF: 6.7; 2020 IF: 7.367 |
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Call Number |
UA @ admin @ c:irua:171988 |
Serial |
6521 |
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Author |
Obeid, M.M.; Stampfl, C.; Bafekry, A.; Guan, Z.; Jappor, H.R.; Nguyen, C., V; Naseri, M.; Hoat, D.M.; Hieu, N.N.; Krauklis, A.E.; Tuan V Vu; Gogova, D. |
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Title |
First-principles investigation of nonmetal doped single-layer BiOBr as a potential photocatalyst with a low recombination rate |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Physical Chemistry Chemical Physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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Volume |
22 |
Issue |
27 |
Pages |
15354-15364 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Nonmetal doping is an effective approach to modify the electronic band structure and enhance the photocatalytic performance of bismuth oxyhalides. Using density functional theory, we systematically examine the fundamental properties of single-layer BiOBr doped with boron (B) and phosphorus (P) atoms. The stability of the doped models is investigated based on the formation energies, where the substitutional doping is found to be energetically more stable under O-rich conditions than under Bi-rich ones. The results showed that substitutional doping of P atoms reduced the bandgap of pristine BiOBr to a greater extent than that of boron substitution. The calculation of the effective masses reveals that B doping can render the electrons and holes of pristine BiOBr lighter and heavier, respectively, resulting in a slower recombination rate of photoexcited electron-hole pairs. Based on the results of HOMO-LUMO calculations, the introduction of B atoms tends to increase the number of photocatalytically active sites. The top of the valence band and the conduction band bottom of the B doped BiOBr monolayer match well with the water redox potentials in an acidic environment. The absorption spectra propose that B(P) doping causes a red-shift. Overall, the results predict that nonmetal-doped BiOBr monolayers have a reduced bandgap, a slow recombination rate, more catalytically active sites, enhanced optical absorption edges, and reduced work functions, which will contribute to superior photocatalytic performance. |
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Wos |
000549894000018 |
Publication Date |
2020-06-16 |
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Series Editor |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1463-9076; 1463-9084 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.3 |
Times cited |
18 |
Open Access |
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Notes |
; This work was partially supported by the financial support from the Natural Science Foundation of China (Grant No. 11904203) and the Fundamental Research Funds of Shandong University (Grant No. 2019GN065). ; |
Approved |
Most recent IF: 3.3; 2020 IF: 4.123 |
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Call Number |
UA @ admin @ c:irua:171235 |
Serial |
6522 |
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Author |
Lindeboom, R.E.F.; De Paepe, J.; Vanoppen, M.; Alonso-Fariñas, B.; Coessens, W.; Alloul, A.; Christiaens, M.E.R.; Dotremont, C.; Beckers, H.; Lamaze, B.; Demey, D.; Clauwaert, P.; Verliefde, A.R.D.; Vlaeminck, S.E. |
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Title |
A five-stage treatment train for water recovery from urine and shower water for long-term human Space missions |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Desalination |
Abbreviated Journal |
Desalination |
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Volume |
495 |
Issue |
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Pages |
114634 |
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Keywords |
A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
Long-term human Space missions will rely on regenerative life support as resupply of water, oxygen and food comes with constraints. The International Space Station (ISS) relies on an evaporation/condensation system to recover 74–85% of the water in urine, yet suffers from repetitive scaling and biofouling while employing hazardous chemicals. In this study, an alternative non-sanitary five-stage treatment train for one “astronaut” was integrated through a sophisticated monitoring and control system. This so-called Water Treatment Unit Breadboard (WTUB) successfully treated urine (1.2-L-d−1) with crystallisation, COD-removal, ammonification, nitrification and electrodialysis, before it was mixed with shower water (3.4-L-d−1). Subsequently, ceramic nanofiltration and single-pass flat-sheet RO were used. A four-months proof-of-concept period yielded: (i) chemical water quality meeting the hygienic standards of the European Space Agency, (ii) a 87-±-5% permeate recovery with an estimated theoretical primary energy requirement of 0.2-kWhp-L−1, (iii) reduced scaling potential without anti-scalant addition and (iv) and a significant biological reduction in biofouling potential resulted in stable but biofouling-limited RO permeability of 0.5 L-m−2-h−1-bar−1. Estimated mass breakeven dates and a comparison with the ISS Water Recovery System for a hypothetical Mars transit mission show that WTUB is a promising biological membrane-based alternative to heat-based systems for manned Space missions. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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| |
Language |
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Wos |
000582172900007 |
Publication Date |
2020-09-15 |
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| |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0011-9164 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
9.9 |
Times cited |
|
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 9.9; 2020 IF: 5.527 |
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| |
Call Number |
UA @ admin @ c:irua:171514 |
Serial |
6523 |
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| Permanent link to this record |
| |
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| |
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Author |
Kahraman, Z.; Yagmurcukardes, M.; Sahin, H. |
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| |
Title |
Functionalization of single-layer TaS₂ and formation of ultrathin Janus structures |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Journal Of Materials Research |
Abbreviated Journal |
J Mater Res |
|
| |
Volume |
35 |
Issue |
11 |
Pages |
1397-1406 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
Ab initio calculations are performed to investigate the structural, vibrational, electronic, and piezoelectric properties of functionalized single layers of TaS2. We find that single-layer TaS2 is a suitable host material for functionalization via fluorination and hydrogenation. The one-side fluorinated (FTaS2) and hydrogenated (HTaS2) single layers display indirect gap semiconducting behavior in contrast to bare metallic TaS2. On the other hand, it is shown that as both surfaces of TaS2 are saturated anti-symmetrically, the formed Janus structure is a dynamically stable metallic single layer. In addition, it is revealed that out-of-plane piezoelectricity is created in all anti-symmetric structures. Furthermore, the Janus-type single-layer has the highest specific heat capacity to which longitudinal and transverse acoustical phonon modes have contribution at low temperatures. Our findings indicate that single-layer TaS2 is suitable for functionalization via H and F atoms that the formed, anti-symmetric structures display distinctive electronic, vibrational, and piezoelectric properties. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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| |
Language |
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Wos |
000540764300005 |
Publication Date |
2020-04-08 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0884-2914 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
2.7 |
Times cited |
1 |
Open Access |
|
|
| |
Notes |
; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. Acknowledges financial support from the TUBITAK under the project number 117F095. H.S. acknowledges support from Turkish Academy of Sciences under the GEBIP program. This work is supported by the Flemish Science Foundation (FWO-Vl) by a post-doctoral fellowship (M.Y.). ; |
Approved |
Most recent IF: 2.7; 2020 IF: 1.673 |
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| |
Call Number |
UA @ admin @ c:irua:170185 |
Serial |
6525 |
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| Permanent link to this record |
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| |
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Author |
Mehta, A.N.; Mo, J.; Pourtois, G.; Dabral, A.; Groven, B.; Bender, H.; Favia, P.; Caymax, M.; Vandervorst, W. |
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| |
Title |
Grain-boundary-induced strain and distortion in epitaxial bilayer MoS₂ lattice |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Journal Of Physical Chemistry C |
Abbreviated Journal |
J Phys Chem C |
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| |
Volume |
124 |
Issue |
11 |
Pages |
6472-6478 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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| |
Abstract |
Grain boundaries between 60 degrees rotated and twinned crystals constitute the dominant type of extended line defects in two-dimensional transition metal dichalcogenides (2D MX2) when grown on a single crystalline template through van der Waals epitaxy. The two most common 60 degrees grain boundaries in MX2 layers, i.e., beta- and gamma-boundaries, introduce distinct distortion and strain into the 2D lattice. They impart a localized tensile or compressive strain on the subsequent layer, respectively, due to van der Waals coupling in bilayer MX2 as determined by combining atomic resolution electron microscopy, geometric phase analysis, and density functional theory. Based on these observations, an alternate route to strain engineering through controlling intrinsic van der Waals forces in homobilayer MX2 is proposed. In contrast to the commonly used external means, this approach enables the localized application of strain to tune the electronic properties of the 2D semiconducting channel in ultra-scaled nanoelectronic applications. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000526396000067 |
Publication Date |
2020-02-21 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
1932-7447; 1932-7455 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.7 |
Times cited |
2 |
Open Access |
|
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| |
Notes |
; ; |
Approved |
Most recent IF: 3.7; 2020 IF: 4.536 |
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| |
Call Number |
UA @ admin @ c:irua:168625 |
Serial |
6528 |
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| Permanent link to this record |
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| |
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Author |
Bafekry, A.; Obeid, M.; Nguyen, C.; Bagheri Tagani, M.; Ghergherehchi, M. |
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Title |
Graphene hetero-multilayer on layered platinum mineral Jacutingaite (Pt₂HgSe₃): Van der Waals heterostructures with novel optoelectronic and thermoelectric performances |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Journal Of Materials Chemistry A |
Abbreviated Journal |
J Mater Chem A |
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| |
Volume |
8 |
Issue |
26 |
Pages |
13248-13260 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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| |
Abstract |
Motivated by the recent successful synthesis of the layered platinum mineral jacutingaite (Pt2HgSe3), we have studied the optoelectronic, mechanical, and thermoelectric properties of graphene hetero-multilayer on Pt(2)HgSe(3)monolayer (PHS) heterostructures (LG/PHS) by using first-principles calculations. PHS is a topological insulator with a band gap of about 160 meV with fully relativistic calculations; when graphene layers are stacked on PHS, a narrow band gap of similar to 10-15 meV opens. In the presence of gate-voltage and out-of plane strain,i.e.pressure, the electronic properties are modified; the Dirac-cone of graphene can be shifted upwards (downward) to a lower (higher) binding energy. The absorption spectrum shows two peaks, which are located around 216 nm (5.74 eV) and protracted to 490 nm (2.53 eV), indicating that PHS could absorb more visible light. Increasing the number of graphene layers on PHS has a positive impact on the UV-vis light absorption and gives a clear red-shift with enhanced absorption intensity. To investigate the electronic performance of the heterostructure, the electrical conductance and thermopower of a device composed of graphene layers and PHS is examined by a combination of DFT and Green function formalism. The number of graphene layers can significantly tune the thermopower and electrical conductance. This analysis reveals that the heterostructures not only significantly affect the electronic properties, but they can also be used as an efficient way to modulate the optic and thermoelectric properties. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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| |
Language |
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Wos |
000546391600032 |
Publication Date |
2020-05-28 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
2050-7488; 2050-7496 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
11.9 |
Times cited |
20 |
Open Access |
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| |
Notes |
; This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korea Government (MSIT) (NRF-2017R1A2B2011989) and Vietnam National Foundation for Science and Technology Development (NAFOSTED) under grant number 103.01-2019.05. ; |
Approved |
Most recent IF: 11.9; 2020 IF: 8.867 |
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| |
Call Number |
UA @ admin @ c:irua:169755 |
Serial |
6529 |
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| Permanent link to this record |
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Author |
Sui, Y.; Jiang, Y.; Moretti, M.; Vlaeminck, S.E. |
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Title |
Harvesting time and biomass composition affect the economics of microalgae production |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Journal Of Cleaner Production |
Abbreviated Journal |
J Clean Prod |
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| |
Volume |
259 |
Issue |
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Pages |
120782-10 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL); Engineering Management (ENM) |
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| |
Abstract |
Cost simulations provide a strong tool to render the production of microalgae economically viable. This study evaluated the unexplored effect of harvesting time and the corresponding microalgal biomass composition on the overall production cost, under both continuous light and light/dark regime using techno-economic analysis (TEA). At the same time, the TEA gives evidence that a novel product “proteinaceous salt” from Dunaliella microalgae production is a promising high-value product for commercialization with profitability. The optimum production scenario is to employ natural light/dark regime and harvest microalgal biomass around late exponential phase, obtaining the minimum production cost of 11 €/kg and a profitable minimum selling price (MSP) of 14.4 €/kg for the “proteinaceous salt”. For further optimization of the production, increasing microalgal biomass concentration is the most effective way to reduce the total production cost and increase the profits of microalgae products. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000530695500009 |
Publication Date |
2020-02-29 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
0959-6526 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
11.1 |
Times cited |
5 |
Open Access |
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Notes |
; This work was supported by the China Scholarship Council (File No. 201507650015) and the MIP i-Cleantech Flanders (Milieu-innovatieplatform; Environment innovation platform) project Microbial Nutrients on Demand (MicroNOD). ; |
Approved |
Most recent IF: 11.1; 2020 IF: 5.715 |
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Call Number |
UA @ admin @ c:irua:166802 |
Serial |
6531 |
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| Permanent link to this record |
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Author |
Bacaksiz, C.; Yagmurcukardes, M.; Peeters, F.M.; Milošević, M.V. |
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Title |
Hematite at its thinnest limit |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
2d Materials |
Abbreviated Journal |
2D Mater |
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| |
Volume |
7 |
Issue |
2 |
Pages |
025029 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Motivated by the recent synthesis of two-dimensional alpha-Fe2O3 (Balan et al 2018 Nat. Nanotechnol. 13 602), we analyze the structural, vibrational, electronic and magnetic properties of single- and few-layer alpha-Fe2O3 compared to bulk, by ab initio and Monte-Carlo simulations. We reveal how monolayer alpha-Fe2O3 (hematene) can be distinguished from the few-layer structures, and how they all differ from bulk through observable Raman spectra. The optical spectra exhibit gradual shift of the prominent peak to higher energy, as well as additional features at lower energy when alpha-Fe2O3 is thinned down to a monolayer. Both optical and electronic properties have strong spin asymmetry, meaning that lower-energy optical and electronic activities are allowed for the single-spin state. Finally, our considerations of magnetic properties reveal that 2D hematite has anti-ferromagnetic ground state for all thicknesses, but the critical temperature for Morin transition increases with decreasing sample thickness. On all accounts, the link to available experimental data is made, and further measurements are prompted. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000537341000002 |
Publication Date |
2020-01-20 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2053-1583 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
5.5 |
Times cited |
12 |
Open Access |
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Notes |
; This work was supported by Research Foundation-Flanders (FWO-Vlaanderen). Computational resources were provided by Flemish Supercomputer Center(VSC), and TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). Part of this work was also supported by FLAG-ERA project TRANS-2D-TMD and TOPBOF-UAntwerp. MY was supported by a postdoctoral fellowship from the Flemish Science Foundation (FWO-Vl). ; |
Approved |
Most recent IF: 5.5; 2020 IF: 6.937 |
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Call Number |
UA @ admin @ c:irua:170301 |
Serial |
6533 |
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| Permanent link to this record |
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Author |
Yan, X.F.; Chen, Q.; Li, L.L.; Guo, H.Z.; Peng, J.Z.; Peeters, F.M. |
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Title |
High performance piezotronic spin transistors using molybdenum disulfide nanoribbon |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Nano Energy |
Abbreviated Journal |
Nano Energy |
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| |
Volume |
75 |
Issue |
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Pages |
104953 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
Two-dimensional (2D) materials are promising candidates for atomic-scale piezotronics and piezophototronics. Quantum edge states show fascinating fundamental physics such as nontrivial topological behavior and hold promising practical applications for low-power electronic devices. Here, using the tight-binding approach and quantum transport simulations, we investigate the piezotronic effect on the spin polarization of edge states in a zigzag-terminated monolayer MoS2 nanoribbon. We find that the strain-induced piezoelectric potential induces a phase transition of edge states from metal to semiconductor. However, in the presence of exchange field, edge states become semi-metallic with significant spin splitting and polarization that can be tuned by external strain. We show that quantum transport conductance exhibits a 100% spin polarization over a wide range of strain magnitudes. This effect is used in a propose prototype of piezotronic spin transistor. Our results provide a fundamental understanding of the piezotronic effect on edge states in zigzag monolayer MoS2 nanoribbons and are relevant for designing high-performance piezotronic spin devices. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000560729200011 |
Publication Date |
2020-05-24 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2211-2855 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
17.6 |
Times cited |
20 |
Open Access |
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Notes |
; This work was supported by Hunan Provincial Natural Science Foundation of China (Nos. 2015JJ2040, 2018JJ2078), Scientific Research Fund of Hunan Provincial Education Department (19A106), and the Funeral Service Foundation (FWO-VI). ; |
Approved |
Most recent IF: 17.6; 2020 IF: 12.343 |
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Call Number |
UA @ admin @ c:irua:171123 |
Serial |
6535 |
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| Permanent link to this record |
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Author |
De Jong, M. |
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Title |
A highly accurate portable electrochemical sensor for cocaine : from methodology to testing in the field |
Type |
Doctoral thesis |
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Year |
2020 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue |
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Pages |
263 p. |
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Keywords |
Doctoral thesis; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
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Address |
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Corporate Author |
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Place of Publication |
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Wos |
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Publication Date |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
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ISBN |
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Additional Links |
UA library record |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:170912 |
Serial |
6538 |
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| Permanent link to this record |
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Author |
Ghorbanfekr, H.; Behler, J.; Peeters, F.M. |
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Title |
Insights into water permeation through hBN nanocapillaries by ab initio machine learning molecular dynamics simulations |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Journal Of Physical Chemistry Letters |
Abbreviated Journal |
J Phys Chem Lett |
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| |
Volume |
11 |
Issue |
17 |
Pages |
7363-7370 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Water permeation between stacked layers of hBN sheets forming 2D nanochannels is investigated using large-scale ab initio-quality molecular dynamics simulations. A high-dimensional neural network potential trained on density-functional theory calculations is employed. We simulate water in van der Waals nanocapillaries and study the impact of nanometric confinement on the structure and dynamics of water using both equilibrium and nonequilibrium methods. At an interlayer distance of 10.2 A confinement induces a first-order phase transition resulting in a well-defined AA-stacked bilayer of hexagonal ice. In contrast, for h < 9 A, the 2D water monolayer consists of a mixture of different locally ordered patterns of squares, pentagons, and hexagons. We found a significant change in the transport properties of confined water, particularly for monolayer water where the water-solid friction coefficient decreases to half and the diffusion coefficient increases by a factor of 4 as compared to bulk water. Accordingly, the slip-velocity is found to increase under confinement and we found that the overall permeation is dominated by monolayer water adjacent to the hBN membranes at extreme confinements. We conclude that monolayer water in addition to bilayer ice has a major contribution to water transport through 2D nanochannels. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000569375400061 |
Publication Date |
2020-08-10 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
1948-7185 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
5.7 |
Times cited |
35 |
Open Access |
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Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem program (Grant Number: G099219N). The authors thank Arham Amouei for the helpful discussion regarding MD simulations. ; |
Approved |
Most recent IF: 5.7; 2020 IF: 9.353 |
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Call Number |
UA @ admin @ c:irua:171996 |
Serial |
6546 |
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| Permanent link to this record |
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Author |
Sozen, Y.; Eren, I.; Ozen, S.; Yagmurcukardes, M.; Sahin, H. |
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Title |
Interaction of Ge with single layer GaAs : from Ge-island nucleation to formation of novel stable monolayers |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Applied Surface Science |
Abbreviated Journal |
Appl Surf Sci |
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Volume |
505 |
Issue |
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Pages |
144218-7 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
In this study, reactivity of single-layer GaAs against Ge atoms is studied by means of ab initio density functional theory calculations. Firstly, it is shown that Ge atoms interact quite strongly with the GaAs layer which allows the formation of Ge islands while it hinders the growth of detached germanene monolayers. It is also predicted that adsorption of Ge atoms on GaAs single-layer lead to formation of two novel stable single-layer crystal structures, namely 1H-GaGeAs and 1H(A)-GaGeAs. Both the total energy optimizations and the calculated vibrational spectra indicate the dynamical stability of both single layer structures. Moreover, although both structures crystallize in 1H phase, 1H-GaGeAs and 1H(A)-GaGeAs exhibit distinctive vibrational features in their Raman spectra which is quite important for distinguishing the structures. In contrast to the semiconducting nature of single-layer GaAs, both polytypes of GaGeAs exhibit metallic behavior confirmed by the electronic band dispersions. Furthermore, the linear-elastic constants, in-plane stiffness and Poisson ratio, reveal the ultrasoft nature of the GaAs and GaGeAs structures and the rigidity of GaAs is found to be slightly enhanced via Ge adsorption. With their stable, ultra-thin and metallic properties, predicted single-layer GaGeAs structures can be promising candidates for nanoscale electronic and mechanical applications. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000510846500026 |
Publication Date |
2019-11-02 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
0169-4332 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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| |
Impact Factor |
6.7 |
Times cited |
|
Open Access |
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Notes |
; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid eInfrastructure). H.S. acknowledges financial support from the Scientific and Technological Research Council of Turkey (TUBITAK) under the project number 117F095. H.S. acknowledges support from Turkish Academy of Sciences under the GEBIP program. This work is supported by the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship (M.Y.). ; |
Approved |
Most recent IF: 6.7; 2020 IF: 3.387 |
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Call Number |
UA @ admin @ c:irua:167733 |
Serial |
6548 |
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Author |
Nguyen, H.T.T.; Obeid, M.M.; Bafekry, A.; Idrees, M.; Vu, T.V.; Phuc, H., V; Hieu, N.N.; Le Hoa, T.; Amin, B.; Nguyen, C., V |
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Title |
Interfacial characteristics, Schottky contact, and optical performance of a graphene/Ga2SSe van der Waals heterostructure: Strain engineering and electric field tunability |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
102 |
Issue |
7 |
Pages |
075414-10 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Two-dimensional graphene-based van der Waals heterostructures have received considerable interest because of their intriguing characteristics compared with the constituent single-layer two-dimensional materials. Here, we investigate the interfacial characteristics, Schottky contact, and optical performance of graphene/Ga2SSe van der Waals (vdW) heterostructure using first-principles calculations. The effects of stacking patterns, electric gating, and interlayer coupling on the interfacial properties of graphene/Ga2SSe heterostructures are also examined. Our results demonstrate that the Dirac cone of graphene is well preserved at the F point in all stacking patterns due to the weak vdW interactions, which keep the heterostructures feasible such that they can be obtained in further experiments. Moreover, depending on the stacking patterns, a small band gap of about 13-17 meV opens in graphene and has a high carrier mobility, indicating that the graphene/Ga2SSe heterostructures are potential candidates for future high-speed nanoelectronic applications. In the ground state, the graphene/Ga2SSe heterostructures form an n-type Schottky contact. The transformation from an n-type to a p-type Schottky contact or to an Ohmic contact can be forced by electric gating or by varying the interlayer coupling. Our findings could provide physical guidance for designing controllable Schottky nanodevices with high electronic and optical performances. |
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Wos |
000557294500006 |
Publication Date |
2020-08-07 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2469-9969; 2469-9950 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.7 |
Times cited |
12 |
Open Access |
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Notes |
; This research is funded by Vietnam National Foundation for Science and Technology Development (NAFOSTED) under Grant No. 103.01-2019.05. The authors declare that there are no conflicts of interest regarding the publication of this paper. ; |
Approved |
Most recent IF: 3.7; 2020 IF: 3.836 |
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Call Number |
UA @ admin @ c:irua:171163 |
Serial |
6549 |
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Author |
Bafekry, A.; Nguyen, C., V; Goudarzi, A.; Ghergherehchi, M.; Shafieirad, M. |
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Title |
Investigation of strain and doping on the electronic properties of single layers of C₆N₆ and C₆N₈: a first principles study |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Rsc Advances |
Abbreviated Journal |
Rsc Adv |
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Volume |
10 |
Issue |
46 |
Pages |
27743-27751 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
In this work, by performing first-principles calculations, we explore the effects of various atom impurities on the electronic and magnetic properties of single layers of C(6)N(6)and C6N8. Our results indicate that atom doping may significantly modify the electronic properties. Surprisingly, doping Cr into a holey site of C(6)N(6)monolayer was found to exhibit a narrow band gap of 125 meV upon compression strain, considering the spin-orbit coupling effect. Also, a C atom doped in C(6)N(8)monolayer shows semi-metal nature under compression strains larger than -2%. Our results propose that Mg or Ca doped into strained C(6)N(6)may exhibit small band gaps in the range of 10-30 meV. In addition, a magnetic-to-nonmagnetic phase transition can occur under large tensile strains in the Ca doped C(6)N(8)monolayer. Our results highlight the electronic properties and magnetism of C(6)N(6)and C(6)N(8)monolayers. Our results show that the electronic properties can be effectively modified by atom doping and mechanical strain, thereby offering new possibilities to tailor the electronic and magnetic properties of C(6)N(6)and C(6)N(8)carbon nitride monolayers. |
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Wos |
000553911800053 |
Publication Date |
2020-07-24 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2046-2069 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.9 |
Times cited |
11 |
Open Access |
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Notes |
; This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korean government (MSIT) (NRF-2017R1A2B2011989). ; |
Approved |
Most recent IF: 3.9; 2020 IF: 3.108 |
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Call Number |
UA @ admin @ c:irua:172111 |
Serial |
6553 |
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Author |
Lavor, I.R.; da Costa, D.R.; Chaves, A.; Farias, G.A.; Macedo, R.; Peeters, F.M. |
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Title |
Magnetic field induced vortices in graphene quantum dots |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Journal Of Physics-Condensed Matter |
Abbreviated Journal |
J Phys-Condens Mat |
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Volume |
32 |
Issue |
15 |
Pages |
155501 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The energy spectrum and local current patterns in graphene quantum dots (QD) are investigated for different geometries in the presence of an external perpendicular magnetic field. Our results demonstrate that, for specific geometries and edge configurations, the QD exhibits vortex and anti-vortex patterns in the local current density, in close analogy to the vortex patterns observed in the probability density current of semiconductor QD, as well as in the order parameter of mesoscopic superconductors. |
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Place of Publication |
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Editor |
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Wos |
000520149200001 |
Publication Date |
2019-12-20 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0953-8984 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.7 |
Times cited |
5 |
Open Access |
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Notes |
; This work was financially supported by the CAPES foundation and CNPq (Science Without Borders, PQ and FUNCAP/PRONEX programs). ; |
Approved |
Most recent IF: 2.7; 2020 IF: 2.649 |
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Call Number |
UA @ admin @ c:irua:167670 |
Serial |
6558 |
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Author |
Seuntjens, D.; Carvajal Arroyo, J.M.; Van Tendeloo, M.; Chatzigiannidou, I.; Molina, J.; Nop, S.; Boon, N.; Vlaeminck, S.E. |
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Title |
Mainstream partial nitritation/anammox with integrated fixed-film activated sludge : combined aeration and floc retention time control strategies limit nitrate production |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Bioresource Technology |
Abbreviated Journal |
Bioresource Technol |
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Volume |
314 |
Issue |
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Pages |
123711-10 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
Implementation of mainstream partial nitritation/anammox (PN/A) can lead to more sustainable and cost-effective sewage treatment. For mainstream PN/A reactor, an integrated fixed-film activated sludge (IFAS) was operated (26 °C). The effects of floccular aerobic sludge retention time (AerSRT_floc), a novel aeration strategy, and N-loading rate were tested to optimize the operational strategy. The best performance was observed with a low, but sufficient AerSRTfloc (~7d) and continuous aeration with two alternating dissolved oxygen setpoints: 10 min at 0.07–0.13 mg O2 L−1 and 5 min at 0.27–0.43 mg O2 L−1. Nitrogen removal rates were 122 ± 23 mg N L−1 d−1, and removal efficiencies 73 ± 13%. These conditions enabled flocs to act as nitrite sources while the carriers were nitrite sinks, with low abundance of nitrite oxidizing bacteria. The operational strategies in the source-sink framework can serve as a guideline for successful operation of mainstream PN/A reactors. |
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Wos |
000558601200004 |
Publication Date |
2020-06-24 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0960-8524 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
11.4 |
Times cited |
3 |
Open Access |
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Notes |
; D.S. was supported by a Ph.D. grant from the Institute for the Promotion of Innovation by Science and Technology in Flanders (IWTVlaanderen, SB-131769). M.V.T. was supported by a Ph.D. SB Fellowship from the Research Foundation -Flanders (FWO-Vlaanderen, 1S03218N). ; |
Approved |
Most recent IF: 11.4; 2020 IF: 5.651 |
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Call Number |
UA @ admin @ c:irua:170054 |
Serial |
6559 |
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Author |
Rowenczyk, L.; Dazzi, A.; Deniset-Besseau, A.; Beltran, V.; Goudounèche, D.; Wong-Wah-Chung, P.; Boyron, O.; George, M.; Fabre, P.; Roux, C.; Mingotaud, A.F.; ter Halle, A. |
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Title |
Microstructure characterization of oceanic polyethylene debris |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Environmental Science & Technology |
Abbreviated Journal |
Environ Sci Technol |
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Volume |
54 |
Issue |
7 |
Pages |
4102-4109 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
Plastic pollution has become a worldwide concern. It was demonstrated that plastic breaks down to nanoscale particles in the environment, forming so-called nanoplastics. It is important to understand their ecological impact, but their structure is not elucidated. In this original work, we characterize the microstructure of oceanic polyethylene debris and compare it to the nonweathered objects. Cross sections are analyzed by several emergent mapping techniques. We highlight deep modifications of the debris within a layer a few hundred micrometers thick. The most intense modifications are macromolecule oxidation and a considerable decrease in the molecular weight. The adsorption of organic pollutants and trace metals is also confined to this outer layer. Fragmentation of the oxidized layer of the plastic debris is the most likely source of nanoplastics. Consequently the nanoplastic chemical nature differs greatly from plastics. |
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Wos |
000526418000041 |
Publication Date |
2020-03-09 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0013-936x; 1520-5851 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
11.4 |
Times cited |
3 |
Open Access |
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Notes |
; Foundation and The French National Reaserch Program for Environmental and Occupational Health of Anses (EST/2017/1/219). We thank the 7th Continent Expedition Association, as well as the staff and crew, for the sea sampling campaign. ; |
Approved |
Most recent IF: 11.4; 2020 IF: 6.198 |
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Call Number |
UA @ admin @ c:irua:172890 |
Serial |
6560 |
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Author |
Bafekry, A.; Nguyen, C.; Obeid, M.M.; Ghergherehchi, M. |
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Title |
Modulating the electro-optical properties of doped C₃N monolayers and graphene bilayersviamechanical strain and pressure |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
New Journal Of Chemistry |
Abbreviated Journal |
New J Chem |
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Volume |
44 |
Issue |
36 |
Pages |
15785-15792 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
In this work, we investigated systematically the electronic and optical properties of B doped C3N monolayers as well as B and N doped graphene bilayers (BN-Gr@2L). We found that the doping of B atoms leads to an enlarged band gap of the C3N monolayer and when the dopant concentration reaches 12.5%, an indirect-to-direct band gap switching occurs. In addition, with co-doping of B and N atoms on the graphene monolayer in the hexagonal configuration, an electronic transition from semi-metal to semiconductor occurs. Our optical results for B-C3N show a broad absorption spectrum in a wide visible range starting from 400 nm to 1000 nm with strong absorption intensity, making it a suitable candidate for nanoelectronic and optoelectronic applications. Interestingly, a transition from semi-metal to semiconductor emerges in the graphene monolayer with doping of B and N atoms. Furthermore, our results demonstrate that the in-plane strain and out-of-plane strain (pressure) can modulate the band gap of the BN-Gr@2L. The controllable electronic properties and optical features of the doped graphene bilayer by strain engineering may facilitate their practical performance for various applications in future. |
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Wos |
000571972400054 |
Publication Date |
2020-08-18 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1144-0546 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.3 |
Times cited |
7 |
Open Access |
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Notes |
; This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korean government (MSIT) (NRF-2017R1A2B2011989). ; |
Approved |
Most recent IF: 3.3; 2020 IF: 3.269 |
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Call Number |
UA @ admin @ c:irua:171936 |
Serial |
6561 |
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Author |
Wang, J.; Andelkovic, M.; Wang, G.; Peeters, F.M. |
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Title |
Molecular collapse in graphene: Sublattice symmetry effect |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
102 |
Issue |
6 |
Pages |
064108-8 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Atomic collapse can be observed in graphene because of its large “effective” fine structure constant, which enables this phenomenon to occur for an impurity charge as low as Z(c) similar to 1-2. Here we investigate the effect of the sublattice symmetry on molecular collapse in two spatially separated charge tunable vacancies, which are located on the same (A-A type) or different (A-B type) sublattices. We find that the broken sublattice symmetry: (1) does not affect the location of the main bonding and antibonding molecular collapse peaks, (2) but shifts the position of the satellite peaks, because they are a consequence of the breaking of the local sublattice symmetry, and (3) there are vacancy characteristic collapse peaks that only occur for A-B type vacancies, which can be employed to distinguish them experimentally from the A-A type. As the charge, energy, and separation distance increase, the additional collapse features merge with the main molecular collapse peaks. We show that the spatial distribution around the vacancy site of the collapse states allows us to differentiate the molecular from the frustrated collapse. |
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Wos |
000562320700002 |
Publication Date |
2020-08-25 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2469-9969; 2469-9950 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.7 |
Times cited |
3 |
Open Access |
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Notes |
; This work was supported by the National Natural Science Foundation of China (Grants No. 61874038 and No. 61704040), National Key R&D Program Grant 2018YFE0120000, the scholarship from China Scholarship Council (CSC: 201908330548), and TRANS2DTMD FlagEra project. ; |
Approved |
Most recent IF: 3.7; 2020 IF: 3.836 |
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Call Number |
UA @ admin @ c:irua:172065 |
Serial |
6562 |
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Author |
Li, L.; Kong, X.; Chen, X.; Li, J.; Sanyal, B.; Peeters, F.M. |
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Title |
Monolayer 1T-LaN₂ : Dirac spin-gapless semiconductor of p-state and Chern insulator with a high Chern number |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Applied Physics Letters |
Abbreviated Journal |
Appl Phys Lett |
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Volume |
117 |
Issue |
14 |
Pages |
143101 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Two-dimensional transition-metal dinitrides have attracted considerable attention in recent years due to their rich magnetic properties. Here, we focus on rare-earth-metal elements and propose a monolayer of lanthanum dinitride with a 1T structural phase, 1T-LaN2. Using first-principles calculations, we systematically investigated the structure, stability, magnetism, and band structure of this material. It is a flexible and stable monolayer exhibiting a low lattice thermal conductivity, which is promising for future thermoelectric devices. The monolayer shows the ferromagnetic ground state with a spin-polarized band structure. Two linear spin-polarized bands cross at the Fermi level forming a Dirac point, which is formed by the p atomic orbitals of the N atoms, indicating that monolayer 1T-LaN2 is a Dirac spin-gapless semiconductor of p-state. When the spin-orbit coupling is taken into account, a large nontrivial indirect bandgap (86/354meV) can be opened at the Dirac point, and three chiral edge states are obtained, corresponding to a high Chern number of C=3, implying that monolayer 1T-LaN2 is a Chern insulator. Importantly, this kind of band structure is expected to occur in more monolayers of rare-earth-metal dinitride with a 1T structural phase. |
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Wos |
000578551800001 |
Publication Date |
2020-10-06 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0003-6951; 1077-3118 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4 |
Times cited |
19 |
Open Access |
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Notes |
; This work was supported by the Natural Science Foundation of Hebei Province (Grant No. A2020202031), the FLAG-ERA project TRANS2DTMD, the Swedish Research Council project grant (No. 2016-05366), and the Swedish Research Links program grant (No. 2017-05447). The resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation-Flanders (FWO) and the Flemish Government, and Swedish National Infrastructure for Computing (SNIC). A portion of this research (Xiangru Kong) was conducted at the Center for Nanophase Materials Sciences, which is a DOE Office of Science User Facility. Xin Chen thanks the China scholarship council for financial support from the China Scholarship Council (CSC, No. 201606220031). ; |
Approved |
Most recent IF: 4; 2020 IF: 3.411 |
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Call Number |
UA @ admin @ c:irua:172674 |
Serial |
6564 |
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Author |
Li, Q.N.; Xu, W.; Xiao, Y.M.; Ding, L.; Van Duppen, B.; Peeters, F.M. |
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Title |
Optical absorption window in Na₃Bi based three-dimensional Dirac electronic system |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Journal Of Applied Physics |
Abbreviated Journal |
J Appl Phys |
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Volume |
128 |
Issue |
15 |
Pages |
155707 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We present a detailed theoretical study of the optoelectronic properties of a Na3Bi based three-dimensional Dirac electronic system (3DDES). The optical conductivity is evaluated using the energy-balance equation derived from a Boltzmann equation, where the electron Hamiltonian is taken from a simplified k . p approach. We find that for short-wavelength irradiation, the optical absorption in Na3Bi is mainly due to inter-band electronic transitions. In contrast to the universal optical conductance observed for graphene, the optical conductivity for Na3Bi based 3DDES depends on the radiation frequency but not on temperature, carrier density, and electronic relaxation time. In the radiation wavelength regime of about 5 mu m, < lambda < 200 mu m, an optical absorption window is found. This is similar to what is observed in graphene. The position and width of the absorption window depend on the direction of the light polarization and sensitively on temperature, carrier density, and electronic relaxation time. Particularly, we demonstrate that the inter-band optical absorption channel can be switched on and off by applying the gate voltage. This implies that similar to graphene, Na3Bi based 3DDES can also be applied in infrared electro-optical modulators. Our theoretical findings are helpful in gaining an in-depth understanding of the basic optoelectronic properties of recently discovered 3DDESs. |
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Wos |
000585807400004 |
Publication Date |
2020-10-21 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0021-8979; 1089-7550 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
3.2 |
Times cited |
1 |
Open Access |
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Notes |
; This work was supported by the National Natural Science Foundation of China (NNSFC Nos. U1930116, U1832153, 11764045, 11574319, and 11847054) and the Center of Science and Technology of Hefei Academy of Science (No. 2016FXZY002). Applied Basic Research Foundation of Department of Science and Technology of Yunnan Province (No. 2019FD134), the Department of Education of Yunnan Province (No. 2018JS010), the Young Backbone Teachers Training Program of Yunnan University, and the Department of Science and Technology of Yunnan Province are acknowledged. ; |
Approved |
Most recent IF: 3.2; 2020 IF: 2.068 |
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Call Number |
UA @ admin @ c:irua:173591 |
Serial |
6571 |
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Author |
Jalali, H.; Ghorbanfekr, H.; Hamid, I.; Neek-Amal, M.; Rashidi, R.; Peeters, F.M. |
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Title |
Out-of-plane permittivity of confined water |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Physical Review E |
Abbreviated Journal |
Phys Rev E |
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Volume |
102 |
Issue |
2 |
Pages |
022803 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
The dielectric properties of confined water is of fundamental interest and is still controversial. For water confined in channels with height smaller than h = 8 angstrom, we found a commensurability effect and an extraordinary decrease in the out-of-plane dielectric constant down to the limit of the dielectric constant of optical water. Spatial resolved polarization density data obtained from molecular dynamics simulations are found to be antisymmetric across the channel and are used as input in a mean-field model for the dielectric constant as a function of the height of the channel for h > 15 angstrom. Our results are in excellent agreement with a recent experiment [L. Fumagalli et al., Science 360, 1339 (2018)]. |
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000560660400004 |
Publication Date |
2020-08-11 |
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1539-3755; 1550-2376 |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.366 |
Times cited |
38 |
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Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem program. ; |
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Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:171157 |
Serial |
6574 |
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Author |
Bafekry, A.; Van Nguyen, C.; Stampfl, C.; Akgenc, B.; Ghergherehchi, M. |
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Oxygen vacancies in the single layer of Ti₂CO₂ MXene: effects of gating voltage, mechanical strain, and atomic impurities |
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A1 Journal article |
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2020 |
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Physica Status Solidi B-Basic Solid State Physics |
Abbreviated Journal |
Phys Status Solidi B |
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2000343-2000349 |
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A1 Journal article; Condensed Matter Theory (CMT) |
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Herein, using first-principles calculations the structural and electronic properties of the Ti(2)CO(2)MXene monolayer with and without oxygen vacancies are systematically investigated with different defect concentrations and patterns, including partial, linear, local, and hexagonal types. The Ti(2)CO(2)monolayer is found to be a semiconductor with a bandgap of 0.35 eV. The introduction of oxygen vacancies tends to increase the bandgap and leads to electronic phase transitions from nonmagnetic semiconductors to half-metals. Moreover, the semiconducting characteristic of O-vacancy Ti(2)CO(2)can be adjusted via electric fields, strain, and F-atom substitution. In particular, an electric field can be used to alter the nonmagnetic semiconductor of O-vacancy Ti(2)CO(2)into a magnetic one or into a half-metal, whereas the electronic phase transition from a semiconductor to metal can be achieved by applying strain and F-atom substitution. The results provide a useful guide for practical applications of O-vacancy Ti(2)CO(2)monolayers in nanoelectronic and spinstronic nanodevices. |
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000571060800001 |
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2020-09-04 |
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ISSN |
0370-1972 |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.6 |
Times cited |
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Notes |
; This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korean government (MSIT) (NRF-2017R1A2B2011989). ; |
Approved |
Most recent IF: 1.6; 2020 IF: 1.674 |
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Call Number |
UA @ admin @ c:irua:171948 |
Serial |
6576 |
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Chen, X.; Bouhon, A.; Li, L.; Peeters, F.M.; Sanyal, B. |
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Title |
PAI-graphene : a new topological semimetallic two-dimensional carbon allotrope with highly tunable anisotropic Dirac cones |
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A1 Journal article |
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2020 |
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Carbon |
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Carbon |
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170 |
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477-486 |
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A1 Journal article; Condensed Matter Theory (CMT) |
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Using evolutionary algorithm for crystal structure prediction, we present a new stable two-dimensional (2D) carbon allotrope composed of polymerized as-indacenes (PAI) in a zigzag pattern, namely PAI-graphene whose energy is lower than most of the reported 2D allotropes of graphene. Crucially, the crystal structure realizes a nonsymmorphic layer group that enforces a nontrivial global topology of the band structure with two Dirac cones lying perfectly at the Fermi level. The absence of electron/hole pockets makes PAI-graphene a pristine crystalline topological semimetal having anisotropic Fermi velocities with a high value of 7.0 x 10(5) m/s. We show that while the semimetallic property of the allotrope is robust against the application of strain, the positions of the Dirac cone and the Fermi velocities can be modified significantly with strain. Moreover, by combining strain along both the x- and y-directions, two band inversions take place at G leading to the annihilation of the Dirac nodes demonstrating the possibility of strain-controlled conversion of a topological semimetal into a semiconductor. Finally we formulate the bulk-boundary correspondence of the topological nodal phase in the form of a generalized Zak-phase argument finding a perfect agreement with the topological edge states computed for different edge-terminations. (C) 2020 The Author(s). Published by Elsevier Ltd. |
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000579779800047 |
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2020-08-21 |
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ISSN |
0008-6223 |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
10.9 |
Times cited |
43 |
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Notes |
; We thank S. Nahas, for helpful discussions. This work is supported by the project grant (2016e05366) and Swedish Research Links program grant (2017e05447) from the Swedish Research Council, the Fonds voor Wetenschappelijk Onderzoek (FWO-Vl), the FLAG-ERA project TRANS 2D TMD. Linyang Li acknowledges financial support from the Natural Science Foundation of Hebei Province (Grant No. A2020202031). X.C. thanks China scholarship council for financial support (No. 201606220031). X.C. and B.S. acknowledge SNIC-UPPMAX, SNIC-HPC2N, and SNIC-NSC centers under the Swedish National Infrastructure for Computing (SNIC) resources for the allocation of time in high-performance supercomputers. Moreover, supercomputing resources from PRACE DECI-15 project DYNAMAT are gratefully acknowledged. ; |
Approved |
Most recent IF: 10.9; 2020 IF: 6.337 |
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Call Number |
UA @ admin @ c:irua:173513 |
Serial |
6577 |
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