Records |
Author |
Dams, M.; Drijkoningen, L.; Pauwels, B.; Van Tendeloo, G.; de Vos, D.E.; Jacobs, P.A. |
Title |
Pd-zeolites as heterogeneous catalysts in heck chemistry |
Type |
A1 Journal article |
Year |
2002 |
Publication |
Journal of catalysis |
Abbreviated Journal |
J Catal |
Volume |
209 |
Issue |
1 |
Pages |
225-236 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
|
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000176501100027 |
Publication Date |
2002-10-06 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0021-9517; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
6.844 |
Times cited |
157 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 6.844; 2002 IF: 3.118 |
Call Number |
UA @ lucian @ c:irua:54844 |
Serial |
2567 |
Permanent link to this record |
|
|
|
Author |
Lin, K.; Pescarmona, P.P.; Vandepitte, H.; Liang, D.; Van Tendeloo, G.; Jacobs, P.A. |
Title |
Synthesis and catalytic activity of Ti-MCM-41 nanoparticles with highly active titanium sites |
Type |
A1 Journal article |
Year |
2008 |
Publication |
Journal of catalysis |
Abbreviated Journal |
J Catal |
Volume |
254 |
Issue |
1 |
Pages |
64-70 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
Ti-MCM-41 nanoparticles 80-160 nm in diameter (Ti-MCM-41 NP) were successfully prepared by a dilute solution route in sodium hydroxide medium at ambient temperature. Ti-MCM-41 NP were characterized by X-ray diffraction, nitrogen adsorption/desorption isotherms, SEM, TEM. FT-IR, and UV-vis spectroscopy. The characterization results showed the existence of highly ordered hexagonal mesoporous structure and tetrahedral Ti species in Ti-MCM-41 NP. In the epoxidation of cyclohexene with aqueous H2O2, Ti-MCM-41 NP displayed higher conversion and initial reaction rate than a Ti-MCM-41 sample with normal particle size (Ti-MCM-41 LP). Diffusion of the reactants was accelerated and the accessibility to the catalytic Ti species was enhanced in the shorter channels in Ti-MCM-41 NP samples. Ti-MCM-41 NP showed much higher selectivity for cyclohexene oxide compared with Ti-MCM-41 LP, suggesting reduced hydrolysis of cyclohexene oxide with water in the former case. The increased selectivity for cyclohexene oxide can be attributed to the lower concentration of residual surface silanols in Ti-MCM-41 NP and the shorter residence time of epoxide in the shorter mesoporous channels. Ti-MCM-41 NP also appears to be a suitable catalyst in the epoxidation of a bulky substrate, like cholesterol, with tert-butyl hydroperoxide. (c) 2007 Elsevier Inc. All rights reserved. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
San Diego, Calif. |
Editor |
|
Language |
|
Wos |
000253646100006 |
Publication Date |
2008-01-30 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0021-9517; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
6.844 |
Times cited |
52 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 6.844; 2008 IF: 5.167 |
Call Number |
UA @ lucian @ c:irua:103092 |
Serial |
3409 |
Permanent link to this record |
|
|
|
Author |
Lin, K.; Pescarmona, P.P.; Houthoofd, K.; Liang, D.; Van Tendeloo, G.; Jacobs, P.A. |
Title |
Direct room-temperature synthesis of methyl-functionalized Ti-MCM-41 nanoparticles and their catalytic performance in epoxidation |
Type |
A1 Journal article |
Year |
2009 |
Publication |
Journal of catalysis |
Abbreviated Journal |
J Catal |
Volume |
263 |
Issue |
1 |
Pages |
75-82 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
Methyl-functionalized Ti-MCM-41 nanoparticles with a size of 80 to 160 nm (Me-Ti-MCM-41 NP) were directly prepared via a dilute solution route by the co-condensation of tetraethoxysilane and methylalkoxysilanes in sodium hydroxide medium at room temperature. The characterization results showed the existence of ordered hexagonal mesoporous structure and tetrahedral Ti species in the nanoparticles. In the epoxidation of cyclohexene with tert-butyl hydroperoxide and aqueous H2O2, Me-Ti-MCM-41 NP samples displayed higher turnover frequencies (TOFs) for cyclohexene and initial reaction rates compared to Ti-MCM-41 and methyl-functionalized Ti-MCM-41 with normal particle size and to non-functionalized Ti-MCM-41 nanoparticles. Simultaneously, a higher selectivity for cyclohexene epoxide was observed in the case of aqueous H2O2, suggesting that the hydrolysis of cyclohexene epoxide with water is reduced on Me-Ti-MCM-41 NP samples. The improved catalytic behavior of Me-Ti-MCM-41 NP is discussed both in terms of the nanosize and methylation of the surface of the catalyst particles. The regeneration of Me-Ti-MCM-41 NP with tert-butyl hydroperoxide solution was evaluated via washing and calcination approaches. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
San Diego, Calif. |
Editor |
|
Language |
|
Wos |
000265000800008 |
Publication Date |
2009-02-14 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0021-9517; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
6.844 |
Times cited |
89 |
Open Access |
|
Notes |
Iwt; Iap; Goa |
Approved |
Most recent IF: 6.844; 2009 IF: 5.288 |
Call Number |
UA @ lucian @ c:irua:76395 |
Serial |
720 |
Permanent link to this record |
|
|
|
Author |
Philippaerts, A.; Paulussen, S.; Turner, S.; Lebedev, O.I.; Van Tendeloo, G.; Poelman, H.; Bulut, M.; de Clippel, F.; Smeets, P.; Sels, B.; Jacobs, P. |
Title |
Selectivity in sorption and hydrogenation of methyl oleate and elaidate on MFI zeolites |
Type |
A1 Journal article |
Year |
2010 |
Publication |
Journal of catalysis |
Abbreviated Journal |
J Catal |
Volume |
270 |
Issue |
1 |
Pages |
172-184 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
Abstract |
Different zeolites were tested for selective removal of methyl elaidate (trans isomer) from an equimolar mixture with methyl oleate (cis isomer). Sorption experiments of the geometric isomers show that only ZSM-5 samples with reduced Al content in the framework are able to discriminate among the bent cis and the linear trans fatty acid methyl esters. Hydrogenation experiments of equimolar methyl oleate and elaidate mixtures at low temperature (65 °C) and high hydrogen pressure (6.0 MPa), using Pt catalysts, confirm this result. Only with a Pt/NaZSM-5 catalyst outspoken selectivity for the hydrogenation of the trans isomer is obtained. In order to prepare a selective Pt/ZSM-5 catalyst, the influence of Pt addition (impregnation, ion-exchange and competitive ion-exchange) and Pt activation (different calcination and reduction temperatures) on the Pt-distribution and Pt particle size was investigated using SEM, bright-field and HR TEM, EDX, electron tomography, CO-chemisorption, XPS, XRD, and UVvis measurements. The best result in terms of hydrogenation activity and selectivity is obtained with a Pt/ZSM-5 catalyst, which is prepared via competitive ion-exchange, followed by slow calcination up to 350 °C under high O2 flow and a reduction up to 500 °C under H2. This preparation method leads to a Pt/ZSM-5 catalyst with the best Pt distribution and the smallest Pt clusters occluded in the zeolite structure. Finally, the influence of zeolite crystal size, morphology, and elemental composition of ZSM-5 on hydrogenation activity and selectivity was investigated in detail. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
San Diego, Calif. |
Editor |
|
Language |
|
Wos |
000275966100021 |
Publication Date |
2010-01-28 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0021-9517; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
6.844 |
Times cited |
24 |
Open Access |
|
Notes |
FWO; IAP-IV; Methusalem |
Approved |
Most recent IF: 6.844; 2010 IF: 5.415 |
Call Number |
UA @ lucian @ c:irua:82435 |
Serial |
2970 |
Permanent link to this record |
|
|
|
Author |
Verheyen, E.; Jo, C.; Kurttepeli, M.; Vanbutsele, G.; Gobechiya, E.; Korányi, T.I.; Bals, S.; Van Tendeloo, G.; Ryoo, R.; Kirschhock, C.E.A.; Martens, J.A.; |
Title |
Molecular shape-selectivity of MFI zeolite nanosheets in n-decane isomerization and hydrocracking |
Type |
A1 Journal article |
Year |
2013 |
Publication |
Journal of catalysis |
Abbreviated Journal |
J Catal |
Volume |
300 |
Issue |
|
Pages |
70-80 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
MFI zeolite nanosheets with thickness of 2 and 8 nm were synthesized, transformed into bifunctional catalysts by loading with platinum and tested in n-decane isomerization and hydrocracking. Detailed analysis of skeletal isomers and hydrocracked products revealed that the MFI nanosheets display transition-state shape-selectivity similar to bulk MFI zeolite crystals. The suppressed formation of bulky skeletal isomers and C5 cracking products are observed both in the nanosheets and the bulk crystals grown in three dimensions. This is typical for restricted transition-state shape-selectivity, characteristic for the MFI type pores. It is a first clear example of transition-state shape-selectivity inside a zeolitic nanosheet. Owing to the short diffusion path across the sheets, expression of diffusion-based discrimination of reaction products in the MFI nanosheets was limited. The 2-methylnonane formation among monobranched C10 isomers and 2,7-dimethyloctane among dibranched C10 isomers, which in MFI zeolite are favored by product diffusion, was much less favored on the nanosheets compared to the reference bulk ZSM-5 material. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
San Diego, Calif. |
Editor |
|
Language |
|
Wos |
000317558000009 |
Publication Date |
2013-02-07 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0021-9517; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
6.844 |
Times cited |
121 |
Open Access |
|
Notes |
Methusalem; IAP; Countatoms |
Approved |
Most recent IF: 6.844; 2013 IF: 6.073 |
Call Number |
UA @ lucian @ c:irua:106186 |
Serial |
2181 |
Permanent link to this record |
|
|
|
Author |
Leus, K.; Liu, Y.-Y.; Meledina, M.; Turner, S.; Van Tendeloo, G.; van der Voort, P. |
Title |
A MoVI grafted metal organic framework : synthesis, characterization and catalytic investigations |
Type |
A1 Journal article |
Year |
2014 |
Publication |
Journal of catalysis |
Abbreviated Journal |
J Catal |
Volume |
316 |
Issue |
|
Pages |
201-209 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
We present the post-modification of a gallium based Metal Organic Framework, COMOC-4, with a Mo-complex. The resulting Mo@COMOC-4 was characterized by means of N2 sorption, XRPD, DRIFT, TGA, XRF, XPS and TEM analysis. The results demonstrate that even at high Mo-complex loadings on the framework, no aggregation or any Mo or Mo oxide species are formed. Moreover, the Mo@COMOC-4 was evaluated as a catalyst in the epoxidation of cyclohexene, cyclooctene and cyclododecene employing TBHP in decane as oxidant. The post-modified COMOC-4 exhibits a very high selectivity toward the epoxide (up to 100%). Regenerability and stability tests have been carried out demonstrating that the catalyst can be recycled without leaching of Mo or loss of crystallinity. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
San Diego, Calif. |
Editor |
|
Language |
|
Wos |
000340853800020 |
Publication Date |
2014-06-19 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0021-9517; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
6.844 |
Times cited |
36 |
Open Access |
|
Notes |
European Research Council under the Seventh Framework Program (FP7); ; ERC Grant No. 246791 – COUNTATOMS; Hercules; FWO |
Approved |
Most recent IF: 6.844; 2014 IF: 6.921 |
Call Number |
UA @ lucian @ c:irua:117416 |
Serial |
3546 |
Permanent link to this record |
|
|
|
Author |
Hu, L.; Amini, M.N.; Wu, Y.; Jin, Z.; Yuan, J.; Lin, R.; Wu, J.; Dai, Y.; He, H.; Lu, Y.; Lu, J.; Ye, Z.; Han, S.-T.; Ye, J.; Partoens, B.; Zeng, Y.-J.; Ruan, S. |
Title |
Charge transfer doping modulated raman scattering and enhanced stability of black phosphorus quantum dots on a ZnO nanorod |
Type |
A1 Journal article |
Year |
2018 |
Publication |
Advanced Optical Materials |
Abbreviated Journal |
Adv Opt Mater |
Volume |
6 |
Issue |
15 |
Pages |
1800440 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
Black phosphorus (BP) has recently triggered an unprecedented interest in the 2D community. However, many of its unique properties are not exploited and the well-known environmental vulnerability is not conquered. Herein, a type-I mixed-dimensional (0D-1D) van der Waals heterojunction is developed, where three-atomic-layer BP quantum dots (QDs) are assembled on a single ZnO nanorod (NR). By adjusting the indium (In) content in ZnO NRs, the degree and even the direction of surface charge transfer doping within the heterojunction can be tuned, which result in selective Raman scattering enhancements between ZnO and BP. The maximal enhancement factor is determined as 4340 for BP QDs with sub-ppm level. Furthermore, an unexpected long-term ambient stability (more than six months) of BP QDs is revealed, which is ascribed to the electron doping from ZnO:In NRs. The first demonstration of selective Raman enhancements between two inorganic semiconductors as well as the improved stability of BP shed light on this emerging 2D material. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000440815200023 |
Publication Date |
2018-05-18 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2195-1071 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
6.875 |
Times cited |
37 |
Open Access |
Not_Open_Access |
Notes |
; L. Hu and M. N. Amini contributed equally to this work. This work was supported by the National Natural Science Foundation of China under Grant Nos. 51502178, 81571763 and 81622026, the Shenzhen Science and Technology Project under Grant Nos. JCYJ20150324141711644, JCYJ20170412105400428, KQJSCX20170727101208249 and JCYJ20170302153853962. Parts of the computational calculations were carried out using the HPC infrastructure at University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center VSC, supported financially by the FWO-Vlaanderen and the Flemish Government (EWI Department). L. H. acknowledges the PhD Start-up Fund of Natural Science Foundation of Guangdong Province under Grand No. 2017A030310072. J. Y. acknowledges the funding of Shanghai Jiao Tong University (Nos. YG2016MS51 and YG2017MS54). ; |
Approved |
Most recent IF: 6.875 |
Call Number |
UA @ lucian @ c:irua:153112UA @ admin @ c:irua:153112 |
Serial |
5082 |
Permanent link to this record |
|
|
|
Author |
González‐Rubio, G.; Díaz‐Núñez, P.; Albrecht, W.; Manzaneda‐González, V.; Bañares, L.; Rivera, A.; Liz‐Marzán, L.M.; Peña‐Rodríguez, O.; Bals, S.; Guerrero‐Martínez, A. |
Title |
Controlled Alloying of Au@Ag Core–Shell Nanorods Induced by Femtosecond Laser Irradiation |
Type |
A1 Journal article |
Year |
2021 |
Publication |
Advanced Optical Materials |
Abbreviated Journal |
Adv Opt Mater |
Volume |
|
Issue |
|
Pages |
2002134 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
|
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000625964300001 |
Publication Date |
2021-03-07 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2195-1071 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
6.875 |
Times cited |
10 |
Open Access |
OpenAccess |
Notes |
G.G.‐R., P.D.‐N., and W.A. contributed equally to this work. This work was funded by the Spanish Ministry of Science, Innovation and Universities (MICIU) (Grant Nos. RTI2018‐095844‐B‐I00, PID2019‐105325RB, and PGC2018‐096444‐B‐I00), the Madrid Regional Government (Grant Nos. P2018/NMT‐4389 and S2018/EMT‐4437), and the EUROfusion Consortium (grant ENR‐IFE19.CCFE‐01). This work was supported by COST (European Cooperation in Science and Technology) Action TUMIEE (Grant No. CA17126). S.B. and W.A. acknowledge funding from the European Research Council under the European Union's Horizon 2020 Research and Innovation Program (ERC Consolidator Grant No. 815128 – REALNANO). All the authors acknowledge funding from the European Commission (Grant No. E180900184‐EUSMI). G.G.‐R. thanks the Spanish MICIU for an FPI (Grant No. BES‐2014‐068972) fellowship. W.A. acknowledges an Individual Fellowship from the Marie Sklodowska‐Curie actions (MSCA) under the EU's Horizon 2020 Program (Grant No. 797153, SOPMEN). The facilities provided by the Center for Ultrafast Laser of Complutense University of Madrid are gratefully acknowledged. The authors also acknowledge the computer resources and technical assistance provided by CESVIMA (UPM).; sygmaSB |
Approved |
Most recent IF: 6.875 |
Call Number |
EMAT @ emat @c:irua:177586 |
Serial |
6758 |
Permanent link to this record |
|
|
|
Author |
Grünewald, L.; Chezganov, D.; De Meyer, R.; Orekhov, A.; Van Aert, S.; Bogaerts, A.; Bals, S.; Verbeeck, J. |
Title |
In Situ Plasma Studies Using a Direct Current Microplasma in a Scanning Electron Microscope |
Type |
A1 Journal article |
Year |
2024 |
Publication |
Advanced Materials Technologies |
Abbreviated Journal |
Adv Materials Technologies |
Volume |
|
Issue |
|
Pages |
|
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
Microplasmas can be used for a wide range of technological applications and to improve the understanding of fundamental physics. Scanning electron microscopy, on the other hand, provides insights into the sample morphology and chemistry of materials from the mm‐ down to the nm‐scale. Combining both would provide direct insight into plasma‐sample interactions in real‐time and at high spatial resolution. Up till now, very few attempts in this direction have been made, and significant challenges remain. This work presents a stable direct current glow discharge microplasma setup built inside a scanning electron microscope. The experimental setup is capable of real‐time in situ imaging of the sample evolution during plasma operation and it demonstrates localized sputtering and sample oxidation. Further, the experimental parameters such as varying gas mixtures, electrode polarity, and field strength are explored and experimental<italic>V</italic>–<italic>I</italic>curves under various conditions are provided. These results demonstrate the capabilities of this setup in potential investigations of plasma physics, plasma‐surface interactions, and materials science and its practical applications. The presented setup shows the potential to have several technological applications, for example, to locally modify the sample surface (e.g., local oxidation and ion implantation for nanotechnology applications) on the µm‐scale. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
001168639900001 |
Publication Date |
2024-02-25 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2365-709X |
ISBN |
|
Additional Links |
UA library record; WoS full record |
Impact Factor |
6.8 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
L.G., S.B., and J.V. acknowledge support from the iBOF-21-085 PERsist research fund. D.C., S.V.A., and J.V. acknowledge funding from a TOPBOF project of the University of Antwerp (FFB 170366). R.D.M., A.B., and J.V. acknowledge funding from the Methusalem project of the University of Antwerp (FFB 15001A, FFB 15001C). A.O. and J.V. acknowledge funding from the Research Foundation Flanders (FWO, Belgium) project SBO S000121N. |
Approved |
Most recent IF: 6.8; 2024 IF: NA |
Call Number |
EMAT @ emat @c:irua:204363 |
Serial |
8995 |
Permanent link to this record |
|
|
|
Author |
Van Duppen, B.; Tomadin, A.; Grigorenko, A.N.; Polini, M. |
Title |
Current-induced birefringent absorption and non-reciprocal plasmons in graphene |
Type |
A1 Journal article |
Year |
2016 |
Publication |
2D materials |
Abbreviated Journal |
2D Mater |
Volume |
3 |
Issue |
3 |
Pages |
015011 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
We present extensive calculations of the optical and plasmonic properties of a graphene sheet carrying a dc current. By calculating analytically the density-density response function of current-carrying states at finite temperature, we demonstrate that an applied dc current modifies the Pauli blocking mechanism and that absorption acquires a birefringent character with respect to the angle between the in-plane light polarization and current flow. Employing the random phase approximation at finite temperature, we show that graphene plasmons display a degree of non-reciprocity and collimation that can be tuned with the applied current. We discuss the possibility to measure these effects. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000373936300031 |
Publication Date |
2016-02-23 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2053-1583 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
6.937 |
Times cited |
5 |
Open Access |
|
Notes |
This work was supported by the EC under the Graphene Flagship program (contract no. CNECT- ICT-604391) and MIUR through the program ‘Pro- getti Premiali 2012’ – Project ‘ABNANOTECH’. B.V. D. wishes to thank the Scuola Normale Superiore (Pisa, Italy) for the kind hospitality while this work was carried out and Research Foundation Flanders (FWO- Vl) for a PhD Fellowship. |
Approved |
Most recent IF: 6.937 |
Call Number |
c:irua:131900 c:irua:131900 |
Serial |
4017 |
Permanent link to this record |
|
|
|
Author |
Leenaerts, O.; Vercauteren, S.; Schoeters, B.; Partoens, B. |
Title |
System-size dependent band alignment in lateral two-dimensional heterostructures |
Type |
A1 Journal article |
Year |
2016 |
Publication |
2D materials |
Abbreviated Journal |
2D Mater |
Volume |
3 |
Issue |
3 |
Pages |
025012 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
The electronic band alignment in semiconductor heterostructures is a key factor for their use in electronic applications. The alignment problem has been intensively studied for bulk systems but is less well understood for low-dimensional heterostructures. In this work we investigate the alignment in two-dimensional lateral heterostructures. First-principles calculations are used to show that the electronic band offset depends crucially on the width and thickness of the heterostructure slab. The particular heterostructures under study consist of thin hydrogenated and fluorinated diamond slabs which are laterally joined together. Two different limits for the band offset are observed. For infinitely wide heterostructures the vacuum potential above the two materials is aligned leading to a large step potential within the heterostructure. For infinitely thick heterostructure slabs, on the other hand, there is no potential step in the heterostructure bulk, but a large potential step in the vacuum region above the heterojunction is observed. The band alignment in finite systems depends on the particular dimensions of the system. These observations are shown to result from an interface dipole at the heterojunction that tends to align the band structures. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000378571400032 |
Publication Date |
2016-04-13 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2053-1583 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
6.937 |
Times cited |
19 |
Open Access |
|
Notes |
This work was supported by the Fonds Wetenschappelijk Onderzoek (FWO-Vl). The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Hercules Foundation and the Flemish Government— department EWI. |
Approved |
Most recent IF: 6.937 |
Call Number |
c:irua:132792 c:irua:132792 |
Serial |
4055 |
Permanent link to this record |
|
|
|
Author |
Van der Donck, M.; De Beule, C.; Partoens, B.; Peeters, F.M.; Van Duppen, B. |
Title |
Piezoelectricity in asymmetrically strained bilayer graphene |
Type |
A1 Journal article |
Year |
2016 |
Publication |
2D materials |
Abbreviated Journal |
2D Mater |
Volume |
3 |
Issue |
3 |
Pages |
035015 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
We study the electronic properties of commensurate faulted bilayer graphene by diagonalizing the one-particle Hamiltonian of the bilayer system in a complete basis of Bloch states of the individual graphene layers. Our novel approach is very general and can be easily extended to any commensurate graphene-based heterostructure. Here, we consider three cases: (i) twisted bilayer graphene, (ii) bilayer graphene where triaxial stress is applied to one layer and (iii) bilayer graphene where uniaxial stress is applied to one layer. We show that the resulting superstructures can be divided into distinct classes, depending on the twist angle or the magnitude of the induced strain. The different classes are distinguished from each other by the interlayer coupling mechanism, resulting in fundamentally different low-energy physics. For the cases of triaxial and uniaxial stress, the individual graphene layers tend to decouple and we find significant charge transfer between the layers. In addition, this piezoelectric effect can be tuned by applying a perpendicular electric field. Finally, we show how our approach can be generalized to multilayer systems. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
IOP Publishing |
Place of Publication |
Bristol |
Editor |
|
Language |
|
Wos |
000384072500003 |
Publication Date |
2016-08-31 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2053-1583 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
6.937 |
Times cited |
10 |
Open Access |
|
Notes |
; This work was supported by the Research Foundation-Flanders (FWO-Vl) through aspirant research grants to MVDD, CDB, and BVD. ; |
Approved |
Most recent IF: 6.937 |
Call Number |
UA @ lucian @ c:irua:137203 |
Serial |
4361 |
Permanent link to this record |
|
|
|
Author |
van den Broek, B.; Houssa, M.; Iordanidou, K.; Pourtois, G.; Afanas'ev, V.V.; Stesmans, A. |
Title |
Functional silicene and stanene nanoribbons compared to graphene: electronic structure and transport |
Type |
A1 Journal article |
Year |
2016 |
Publication |
2D materials |
Abbreviated Journal |
2D Mater |
Volume |
3 |
Issue |
1 |
Pages |
015001 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
Since the advent of graphene, other 2D materials have garnered interest; notably the single element materials silicene, germanene, and stanene. Weinvestigate the ballistic current-voltage (I-V) characteristics of armchair silicene and stanene armchair nanoribbons (AXNRs with X = Si, Sn) using a combination of density functional theory and non-equilibrium Green's functions. The impact of out-of-plane electric field and in-plane uniaxial strain on the ribbon geometries, electronic structure, and (I-V)s are considered and contrasted with graphene. Since silicene and stanene are sp(2)/sp(3) buckled layers, the electronic structure can be tuned by an electric field that breaks the sublattice symmetry, an effect absent in graphene. This decreases the current by similar to 50% for Sn, since it has the largest buckling. Uniaxial straining of the ballistic channel affects the AXNR electronic structure in multiple ways: it changes the bandgap and associated effective carrier mass, and creates a local buckling distortion at the lead-channel interface which induces a interface dipole. Due to the increasing sp(3) hybridization character with increasing element mass, large reconstructions rectify the strained systems, an effect absent in sp(2) bonded graphene. This results in a smaller strain effect on the current: a decrease of 20% for Sn at 15% tensile strain compared to a similar to 75% decrease for C. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
IOP Publishing |
Place of Publication |
Bristol |
Editor |
|
Language |
|
Wos |
000373936300021 |
Publication Date |
2016-01-06 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2053-1583 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
6.937 |
Times cited |
19 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 6.937 |
Call Number |
UA @ lucian @ c:irua:144746 |
Serial |
4658 |
Permanent link to this record |
|
|
|
Author |
Sevik, C.; Wallbank, J.R.; Gulseren, O.; Peeters, F.M.; Çakir, D. |
Title |
Gate induced monolayer behavior in twisted bilayer black phosphorus |
Type |
A1 Journal article |
Year |
2017 |
Publication |
2D materials |
Abbreviated Journal |
2D Mater |
Volume |
4 |
Issue |
3 |
Pages |
035025 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Optical and electronic properties of black phosphorus strongly depend on the number of layers and type of stacking. Using first-principles calculations within the framework of density functional theory, we investigate the electronic properties of bilayer black phosphorus with an interlayer twist angle of 90 degrees. These calculations are complemented with a simple (k) over right arrow . (p) over right arrow model which is able to capture most of the low energy features and is valid for arbitrary twist angles. The electronic spectrum of 90 degrees twisted bilayer black phosphorus is found to be x-y isotropic in contrast to the monolayer. However x-y anisotropy, and a partial return to monolayer-like behavior, particularly in the valence band, can be induced by an external out-of-plane electric field. Moreover, the preferred hole effective mass can be rotated by 90 degrees simply by changing the direction of the applied electric field. In particular, a +0.4 (-0.4) V angstrom(1) out-of-plane electric field results in a similar to 60% increase in the hole effective mass along the y (x) axis and enhances the m(y)*/m(x)* (m(x)*/m(y)*) ratio as much as by a factor of 40. Our DFT and (k) over right arrow . (p) over right arrow simulations clearly indicate that the twist angle in combination with an appropriate gate voltage is a novel way to tune the electronic and optical properties of bilayer phosphorus and it gives us a new degree of freedom to engineer the properties of black phosphorus based devices. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
IOP Publishing |
Place of Publication |
Bristol |
Editor |
|
Language |
|
Wos |
000406926600001 |
Publication Date |
2017-08-03 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2053-1583 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
6.937 |
Times cited |
13 |
Open Access |
|
Notes |
; This work was supported by the bilateral project between the The Scientific and Technological Research Council of Turkey (TUBITAK) and FWO-Flanders, Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRGrid e-Infrastructure), and HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. We acknowledge the support from TUBITAK (Grant No. 115F024), ERC Synergy grant Hetero2D and the EU Graphene Flagship Project. We also thank Vladimir Fal'ko for helpful discussions. ; |
Approved |
Most recent IF: 6.937 |
Call Number |
UA @ lucian @ c:irua:145151 |
Serial |
4717 |
Permanent link to this record |
|
|
|
Author |
Moldovan, D.; Masir, M.R.; Peeters, F.M. |
Title |
Magnetic field dependence of the atomic collapse state in graphene |
Type |
A1 Journal article |
Year |
2018 |
Publication |
2D materials |
Abbreviated Journal |
2D Mater |
Volume |
5 |
Issue |
1 |
Pages |
015017 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
<script type='text/javascript'>document.write(unpmarked('Quantum electrodynamics predicts that heavy atoms (Z \u003E Z(c) approximate to 170) will undergo the process of atomic collapse where electrons sink into the positron continuum and a new family of so-called collapsing states emerges. The relativistic electrons in graphene exhibit the same physics but at a much lower critical charge (Z(c) approximate to 1) which has made it possible to confirm this phenomenon experimentally. However, there exist conflicting predictions on the effect of a magnetic field on atomic collapse. These theoretical predictions are based on the continuum Dirac-Weyl equation, which does not have an exact analytical solution for the interplay of a supercritical Coulomb potential and the magnetic field. Approximative solutions have been proposed, but because the two effects compete on similar energy scales, the theoretical treatment varies depending on the regime which is being considered. These limitations are overcome here by starting from a tight-binding approach and computing exact numerical results. By avoiding special limit cases, we found a smooth evolution between the different regimes. We predict that the atomic collapse effect persists even after the magnetic field is activated and that the critical charge remains unchanged. We show that the atomic collapse regime is characterized: (1) by a series of Landau level anticrossings and (2) by the absence of root B scaling of the Landau levels with regard to magnetic field strength.')); |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
IOP Publishing |
Place of Publication |
Bristol |
Editor |
|
Language |
|
Wos |
000415015000001 |
Publication Date |
2017-10-26 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2053-1583 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
6.937 |
Times cited |
13 |
Open Access |
|
Notes |
; We thank Eva Andrei, Jinhai Mao and Yuhang Jiang for insightful discussions. This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem Funding of the Flemish Government. ; |
Approved |
Most recent IF: 6.937 |
Call Number |
UA @ lucian @ c:irua:147361UA @ admin @ c:irua:147361 |
Serial |
4884 |
Permanent link to this record |
|
|
|
Author |
Peymanirad, F.; Singh, S.K.; Ghorbanfekr-Kalashami, H.; Novoselov, K.S.; Peeters, F.M.; Neek-Amal, M. |
Title |
Thermal activated rotation of graphene flake on graphene |
Type |
A1 Journal article |
Year |
2017 |
Publication |
2D materials |
Abbreviated Journal |
2D Mater |
Volume |
4 |
Issue |
2 |
Pages |
025015 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
The self rotation of a graphene flake over graphite is controlled by the size, initial misalignment and temperature. Using both ab initio calculations and molecular dynamics simulations, we investigate annealing effects on the self rotation of a graphene flake on a graphene substrate. The energy barriers for rotation and drift of a graphene flake over graphene is found to be smaller than 25 meV/atom which is comparable to thermal energy. We found that small flakes (of about similar to 4 nm) are more sensitive to temperature and initial misorientation angles than larger one (beyond 10 nm). The initial stacking configuration of the flake is found to be important for its dynamics and time evolution of misalignment. Large flakes, which are initially in the AA-or AB-stacking state with small misorientation angle, rotate and end up in the AB-stacking configuration. However small flakes can they stay in an incommensurate state specially when the initial misorientation angle is larger than 2 degrees. Our results are in agreement with recent experiments. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
IOP Publishing |
Place of Publication |
Bristol |
Editor |
|
Language |
|
Wos |
000424399600005 |
Publication Date |
2017-02-02 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2053-1583 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
6.937 |
Times cited |
16 |
Open Access |
|
Notes |
; We would like to acknowledge Annalisa Fasolino and MM van Wijk for providing us with the implemented parameters of REBO-KC [5] in LAMMPS. This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation. ; |
Approved |
Most recent IF: 6.937 |
Call Number |
UA @ lucian @ c:irua:149364 |
Serial |
4984 |
Permanent link to this record |
|
|
|
Author |
Tiwari, S.; Van de Put, M.L.; Sorée, B.; Vandenberghe, W.G. |
Title |
Carrier transport in two-dimensional topological insulator nanoribbons in the presence of vacancy defects |
Type |
A1 Journal article |
Year |
2019 |
Publication |
2D materials |
Abbreviated Journal |
2D Mater |
Volume |
6 |
Issue |
2 |
Pages |
025011 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Using the non-equilibrium Green's function formalism, we study carrier transport through imperfect two-dimensional (2D) topological insulator (TI) ribbons. In particular, we investigate the effect of vacancy defects on the carrier transport in 2D TI ribbons with hexagonal lattice structure. To account for the random distribution of the vacancy defects, we present a statistical study of varying defect densities by stochastically sampling different defect configurations. We demonstrate that the topological edge states of TI ribbons are fairly robust against a high concentration (up to 2%) of defects. At very high defect densities, we observe an increased inter-edge interaction, mediated by the localisation of the edge states within the bulk region. This effect causes significant back-scattering of the, otherwise protected, edge-states at very high defect concentrations (>2%), resulting in a loss of conduction through the TI ribbon. We discuss how this coherent vacancy scattering can be used to our advantage for the development of TI-based transistors. We find that there is an optimal concentration of vacancies yielding an ON-OFF current ratio of up to two orders of magnitude. Finally, we investigate the importance of spin-orbit coupling on the robustness of the edge states in the TI ribbon and show that increased spin-orbit coupling could further increase the ON-OFF ratio. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000457856400002 |
Publication Date |
2019-01-22 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2053-1583 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
6.937 |
Times cited |
3 |
Open Access |
|
Notes |
; This material is based in part upon work supported by the National Science Foundation under Grant Number 1710066. The project or effort depicted was or is sponsored by the Department of Defense, Defense Threat Reduction Agency. The content of the information does not necessarily reflect the position or the policy of the federal government, and no official endorsement should be inferred. This work was supported by imec's Industrial Affiliation Program. ; |
Approved |
Most recent IF: 6.937 |
Call Number |
UA @ admin @ c:irua:157464 |
Serial |
5198 |
Permanent link to this record |
|
|
|
Author |
Li, L.L.; Partoens, B.; Xu, W.; Peeters, F.M. |
Title |
Electric-field modulation of linear dichroism and Faraday rotation in few-layer phosphorene |
Type |
A1 Journal article |
Year |
2019 |
Publication |
2D materials |
Abbreviated Journal |
2D Mater |
Volume |
6 |
Issue |
1 |
Pages |
015032 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Electro-optical modulators, which use an electric voltage (or an electric field) to modulate a beam of light, are essential elements in present-day telecommunication devices. Using a self-consistent tight-binding approach combined with the standard Kubo formula, we show that the optical conductivity and the linear dichroism of few-layer phosphorene can be modulated by a perpendicular electric field. We find that the field-induced charge screening plays a significant role in modulating the optical conductivity and the linear dichroism. Distinct absorption peaks are induced in the conductivity spectrum due to the strong quantum confinement along the out-of-plane direction and to the field-induced forbidden-to-allowed transitions. The field modulation of the linear dichroism becomes more pronounced with increasing number of phosphorene layers. We also show that the Faraday rotation is present in few-layer phosphorene even in the absence of an external magnetic field. This optical Hall effect is induced by the reduced lattice symmetry of few-layer phosphorene. The Faraday rotation is greatly influenced by the field-induced charge screening and is strongly dependent on the strength of perpendicular electric field and on the number of phosphorene layers. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000454321100002 |
Publication Date |
2018-11-28 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2053-1583 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
6.937 |
Times cited |
23 |
Open Access |
|
Notes |
; This work was financially supported by the Flemish Science Foundation (FWO-Vl) and by the FLAG-ERA project TRANS-2D-TMD. ; |
Approved |
Most recent IF: 6.937 |
Call Number |
UA @ admin @ c:irua:156776 |
Serial |
5207 |
Permanent link to this record |
|
|
|
Author |
Heyne, M.H.; Marinov, D.; Braithwaite, N.; Goodyear, A.; de Marneffe, J.-F.; Cooke, M.; Radu, I.; Neyts, E.C.; De Gendt, S. |
Title |
A route towards the fabrication of 2D heterostructures using atomic layer etching combined with selective conversion |
Type |
A1 Journal article |
Year |
2019 |
Publication |
2D materials |
Abbreviated Journal |
2D Mater |
Volume |
6 |
Issue |
3 |
Pages |
035030 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
Heterostructures of low-dimensional semiconducting materials, such as transition metal dichalcogenides (MX2), are promising building blocks for future electronic and optoelectronic devices. The patterning of one MX2 material on top of another one is challenging due to their structural similarity. This prevents an intrinsic etch stop when conventional anisotropic dry etching processes are used. An alternative approach consist in a two-step process, where a sacrificial silicon layer is pre-patterned with a low damage plasma process, stopping on the underlying MoS2 film. The pre-patterned layer is used as sacrificial template for the formation of the top WS2 film. This study describes the optimization of a cyclic Ar/Cl-2 atomic layer etch process applied to etch silicon on top of MoS2, with minimal damage, followed by a selective conversion of the patterned Si into WS2. The impact of the Si atomic layer etch towards the MoS2 is evaluated: in the ion energy range used for this study, MoS2 removal occurs in the over-etch step over 1-2 layers, leading to the appearance of MoOx but without significant lattice distortions to the remaining layers. The combination of Si atomic layer etch, on top of MoS2, and subsequent Si-to-WS2 selective conversion, allows to create a WS2/MoS2 heterostructure, with clear Raman signals and horizontal lattice alignment. These results demonstrate a scalable, transfer free method to achieve horizontally individually patterned heterostacks and open the route towards wafer-level processing of 2D materials. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000468335500004 |
Publication Date |
2019-04-23 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2053-1583 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
6.937 |
Times cited |
|
Open Access |
Not_Open_Access |
Notes |
|
Approved |
Most recent IF: 6.937 |
Call Number |
UA @ admin @ c:irua:160229 |
Serial |
5266 |
Permanent link to this record |
|
|
|
Author |
Van Pottelberge, R.; Moldovan, D.; Milovanović, S.P.; Peeters, F.M. |
Title |
Molecular collapse in monolayer graphene |
Type |
A1 Journal article |
Year |
2019 |
Publication |
2D materials |
Abbreviated Journal |
2D Mater |
Volume |
6 |
Issue |
4 |
Pages |
045047 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Atomic collapse is a phenomenon inherent to relativistic quantum mechanics where electron states dive in the positron continuum for highly charged nuclei. This phenomenon was recently observed in graphene. Here we investigate a novel collapse phenomenon when multiple sub- and supercritical charges of equal strength are put close together as in a molecule. We construct a phase diagram which consists of three distinct regions: (1) subcritical, (2) frustrated atomic collapse, and (3) molecular collapse. We show that the single impurity atomic collapse resonances rearrange themselves to form molecular collapse resonances which exhibit a distinct bonding, anti-bonding and non-bonding character. Here we limit ourselves to systems consisting of two and three charges. We show that by tuning the distance between the charges and their strength a high degree of control over the molecular collapse resonances can be achieved. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000487692200003 |
Publication Date |
2019-08-30 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2053-1583 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
6.937 |
Times cited |
10 |
Open Access |
|
Notes |
; We thank Matthias Van der Donck for fruitful discussions. This work was supported by the Research Foundation of Flanders (FWO-V1) through an aspirant research Grant for RVP and a postdoctoral Grant for SPM. ; |
Approved |
Most recent IF: 6.937 |
Call Number |
UA @ admin @ c:irua:163756 |
Serial |
5422 |
Permanent link to this record |
|
|
|
Author |
Reyntjens, P.D.; Tiwari, S.; van de Put, M.L.; Sorée, B.; Vandenberghe, W.G. |
Title |
Magnetic properties and critical behavior of magnetically intercalated WSe₂ : a theoretical study |
Type |
A1 Journal article |
Year |
2021 |
Publication |
2d Materials |
Abbreviated Journal |
2D Mater |
Volume |
8 |
Issue |
2 |
Pages |
025009 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Transition metal dichalcogenides, intercalated with transition metals, are studied for their potential applications as dilute magnetic semiconductors. We investigate the magnetic properties of WSe2 doped with third-row transition metals (Co, Cr, Fe, Mn, Ti and V). Using density functional theory in combination with Monte Carlo simulations, we obtain an estimate of the Curie or Neel temperature. We find that the magnetic ordering is highly dependent on the dopant type. While Ti and Cr-doped WSe2 have a ferromagnetic ground state, V, Mn, Fe and Co-doped WSe2 are antiferromagnetic in their ground state. For Fe doped WSe2, we find a high Curie-temperature of 327 K. In the case of V-doped WSe2, we find that there are two distinct magnetic phase transitions, originating from a frustrated in-plane antiferromagnetic exchange interaction and a ferromagnetic out-of-plane interaction. We calculate the formation energy and reveal that, in contrast to earlier reports, the formation energy is positive for the intercalated systems studied here. We also show that in the presence of W-vacancies, it becomes favorable for Ti, Fe, and Co to intercalate in WSe2. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000601127600001 |
Publication Date |
2020-12-09 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2053-1583 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
6.937 |
Times cited |
1 |
Open Access |
OpenAccess |
Notes |
; The project or effort depicted was or is sponsored by the Department of Defense, Defense Threat Reduction Agency. The content of the information does not necessarily reflect the position or the policy of the federal government, and no official endorsement should be inferred. This material is based upon work supported by the National Science Foundation under Grant No. 1802166. Any opinions, findings and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the National Science Foundation. This work was supported by IMEC's Industrial Affiliation Program. Peter D Reyntjens acknowledges support by the Eugene McDermott Fellowship program, under Grant Number 201806. ; |
Approved |
Most recent IF: 6.937 |
Call Number |
UA @ admin @ c:irua:174951 |
Serial |
6692 |
Permanent link to this record |
|
|
|
Author |
Lavor, I.R.; Cavalcante, L.S.R.; Chaves, A.; Peeters, F.M.; Van Duppen, B. |
Title |
Probing the structure and composition of van der Waals heterostructures using the nonlocality of Dirac plasmons in the terahertz regime |
Type |
A1 Journal article |
Year |
2021 |
Publication |
2d Materials |
Abbreviated Journal |
2D Mater |
Volume |
8 |
Issue |
1 |
Pages |
015014 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Dirac plasmons in graphene are very sensitive to the dielectric properties of the environment. We show that this can be used to probe the structure and composition of van der Waals heterostructures (vdWh) put underneath a single graphene layer. In order to do so, we assess vdWh composed of hexagonal boron nitride and different types of transition metal dichalcogenides (TMDs). By performing realistic simulations that account for the contribution of each layer of the vdWh separately and including the importance of the substrate phonons, we show that one can achieve single-layer resolution by investigating the nonlocal nature of the Dirac plasmon-polaritons. The composition of the vdWh stack can be inferred from the plasmon-phonon coupling once it is composed by more than two TMD layers. Furthermore, we show that the bulk character of TMD stacks for plasmonic screening properties in the terahertz regime is reached only beyond 100 layers. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000582820500001 |
Publication Date |
2020-10-06 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2053-1583 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
6.937 |
Times cited |
4 |
Open Access |
OpenAccess |
Notes |
; This work was financially supported by the Brazilian Council for Research (CNPq), Brazilian National Council for the Improvement of Higher Education (CAPES) and by the Research Foundation Flanders (FWO) through a postdoctoral fellowship to B.V.D. ; |
Approved |
Most recent IF: 6.937 |
Call Number |
UA @ admin @ c:irua:173507 |
Serial |
6696 |
Permanent link to this record |
|
|
|
Author |
Chen, L.; Elibol, K.; Cai, H.; Jiang, C.; Shi, W.; Chen, C.; Wang, H.S.; Wang, X.; Mu, X.; Li, C.; Watanabe, K.; Taniguchi, T.; Guo, Y.; Meyer, J.C.; Wang, H. |
Title |
Direct observation of layer-stacking and oriented wrinkles in multilayer hexagonal boron nitride |
Type |
A1 Journal article |
Year |
2021 |
Publication |
2d Materials |
Abbreviated Journal |
2D Mater |
Volume |
8 |
Issue |
2 |
Pages |
024001 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
Hexagonal boron nitride (h-BN) has long been recognized as an ideal substrate for electronic devices due to its dangling-bond-free surface, insulating nature and thermal/chemical stability. These properties of the h-BN multilayer are mainly determined by its lattice structure. Therefore, to analyse the lattice structure and orientation of h-BN crystals becomes important. Here, the stacking order and wrinkles of h-BN are investigated by transmission electron microscopy. It is experimentally confirmed that the layers in the h-BN flakes are arranged in the AA ' stacking. The wrinkles in a form of threefold network throughout the h-BN crystal are oriented along the armchair direction, and their formation mechanism was further explored by molecular dynamics simulations. Our findings provide a deep insight about the microstructure of h-BN and shed light on the structural design/electronic modulations of two-dimensional crystals. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000605937500001 |
Publication Date |
2020-12-16 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2053-1583 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
6.937 |
Times cited |
|
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 6.937 |
Call Number |
UA @ admin @ c:irua:174950 |
Serial |
6723 |
Permanent link to this record |
|
|
|
Author |
Petrov, M.; Bekaert, J.; Milošević, M.V. |
Title |
Superconductivity in gallenene |
Type |
A1 Journal article |
Year |
2021 |
Publication |
2d Materials |
Abbreviated Journal |
2D Mater |
Volume |
8 |
Issue |
3 |
Pages |
035056 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Among the large variety of two-dimensional (2D) materials discovered to date, elemental monolayers that host superconductivity are very rare. Using ab initio calculations we show that recently synthesized gallium monolayers, coined gallenene, are intrinsically superconducting through electron-phonon coupling. We reveal that Ga-100 gallenene, a planar monolayer isostructural with graphene, is the structurally simplest 2D superconductor to date, furthermore hosting topological edge states due to its honeycomb structure. Our anisotropic Eliashberg calculations show distinctly three-gap superconductivity in Ga-100, in contrast to the alternative buckled Ga-010 gallenene which presents a single anisotropic superconducting gap. Strikingly, the critical temperature (T ( c )) of gallenene is in the range of 7-10 K, exceeding the T ( c ) of bulk gallium from which it is exfoliated. Finally we explore chemical functionalization of gallenene with hydrogen, and report induced multigap superconductivity with an enhanced T ( c ) in the resulting gallenane compound. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000667458500001 |
Publication Date |
2021-06-01 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2053-1583 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
6.937 |
Times cited |
8 |
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 6.937 |
Call Number |
UA @ admin @ c:irua:179623 |
Serial |
7025 |
Permanent link to this record |
|
|
|
Author |
Lavor, I.R.; Chaves, A.; Peeters, F.M.; Van Duppen, B. |
Title |
Tunable coupling of terahertz Dirac plasmons and phonons in transition metal dichalcogenide-based van der Waals heterostructures |
Type |
A1 Journal article |
Year |
2021 |
Publication |
2d Materials |
Abbreviated Journal |
2D Mater |
Volume |
|
Issue |
|
Pages |
015018 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Dirac plasmons in graphene hybridize with phonons of transition metal dichalcogenides (TMDs) when the materials are combined in so-called van der Waals heterostructures (vdWh), thus forming surface plasmon-phonon polaritons (SPPPs). The extend to which these modes are coupled depends on the TMD composition and structure, but also on the plasmons' properties. By performing realistic simulations that account for the contribution of each layer of the vdWh separately, we calculate how the strength of plasmon-phonon coupling depends on the number and composition of TMD layers, on the graphene Fermi energy and the specific phonon mode. From this, we present a semiclassical theory that is capable of capturing all relevant characteristics of the SPPPs. We find that it is possible to realize both strong and ultra-strong coupling regimes by tuning graphene's Fermi energy and changing TMD layer number. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000722020100001 |
Publication Date |
2021-11-08 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2053-1583 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
Impact Factor |
6.937 |
Times cited |
1 |
Open Access |
OpenAccess |
Notes |
|
Approved |
Most recent IF: 6.937 |
Call Number |
UA @ admin @ c:irua:183053 |
Serial |
7036 |
Permanent link to this record |
|
|
|
Author |
Scalise, E.; Houssa, M.; Cinquanta, E.; Grazianetti, C.; van den Broek, B.; Pourtois, G.; Stesmans, A.; Fanciulli, M.; Molle, A. |
Title |
Engineering the electronic properties of silicene by tuning the composition of MoX2 and GaX (X = S,Se,Te) chalchogenide templates |
Type |
A1 Journal article |
Year |
2014 |
Publication |
2D materials |
Abbreviated Journal |
2D Mater |
Volume |
1 |
Issue |
1 |
Pages |
011010 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
By using first-principles simulations, we investigate the interaction of a 2D silicon layer with two classes of chalcogenide-layered compounds, namely MoX2 and GaX (X = S, Se, Te). A rather weak (van der Waals) interaction between the silicene layers and the chalcogenide layers is predicted. We found that the buckling of the silicene layer is correlated to the lattice mismatch between the silicene layer and the MoX2 or GaX template. The electronic properties of silicene on these different templates largely depend on the buckling of the silicene layer: highly buckled silicene on MoS2 is predicted to be metallic, while low buckled silicene on GaS and GaSe is predicted to be semi-metallic, with preserved Dirac cones at the K points. These results indicate new routes for artificially engineering silicene nanosheets, providing tailored electronic properties of this 2D layer on non-metallic substrates. These non-metallic templates also open the way to the possible integration of silicene in future nanoelectronic devices. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
IOP Publishing |
Place of Publication |
Bristol |
Editor |
|
Language |
|
Wos |
000353649900011 |
Publication Date |
2014-05-29 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2053-1583; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
6.937 |
Times cited |
49 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 6.937; 2014 IF: NA |
Call Number |
UA @ lucian @ c:irua:126032 |
Serial |
1048 |
Permanent link to this record |
|
|
|
Author |
van den Broek, B.; Houssa, M.; Scalise, E.; Pourtois, G.; Afanas'ev, V.V.; Stesmans, A. |
Title |
Two-dimensional hexagonal tin : ab initio geometry, stability, electronic structure and functionalization |
Type |
A1 Journal article |
Year |
2014 |
Publication |
2D materials |
Abbreviated Journal |
2D Mater |
Volume |
1 |
Issue |
|
Pages |
021004 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
We study the structural, mechanical and electronic properties of the two-dimensional (2D) allotrope of tin: tinene/stanene using first-principles calculation within density functional theory, implemented in a set of computer codes. Continuing the trend of the group-IV 2D materials graphene, silicene and germanene; tinene is predicted to have a honeycomb lattice with lattice parameter of a(0) = 4.62 angstrom and a buckling of d(0) = 0.92 angstrom. The electronic dispersion shows a Dirac cone with zero gap at the Fermi energy and a Fermi velocity of v(F) = 0.97 x 10(6) m s(-1); including spin-orbit coupling yields a bandgap of 0.10 eV. The monolayer is thermally stable up to 700 K, as indicated by first-principles molecular dynamics, and has a phonon dispersion without imaginary frequencies. We explore applied electric field and applied strain as functionalization mechanisms. Combining these two mechanisms allows for an induced bandgap up to 0.21 eV, whilst retaining the linear dispersion, albeit with degraded electronic transport parameters. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
IOP Publishing |
Place of Publication |
Bristol |
Editor |
|
Language |
|
Wos |
000353650400004 |
Publication Date |
2014-08-27 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2053-1583 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
6.937 |
Times cited |
58 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 6.937; 2014 IF: NA |
Call Number |
UA @ lucian @ c:irua:134432 |
Serial |
4530 |
Permanent link to this record |
|
|
|
Author |
Ozaydin, H.D.; Sahin, H.; Kang, J.; Peeters, F.M.; Senger, R.T. |
Title |
Electronic and magnetic properties of 1T-TiSe2 nanoribbons |
Type |
A1 Journal article |
Year |
2015 |
Publication |
2D materials |
Abbreviated Journal |
2D Mater |
Volume |
2 |
Issue |
2 |
Pages |
044002 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Motivated by the recent synthesis of single layer TiSe2, we used state-of-the-art density functional theory calculations, to investigate the structural and electronic properties of zigzag and armchair-edged nanoribbons (NRs) of this material. Our analysis reveals that, differing from ribbons of other ultra-thin materials such as graphene, TiSe2 NRs have some distinctive properties. The electronic band gap of the NRs decreases exponentially with the width and vanishes for ribbons wider than 20 angstrom. For ultranarrow zigzag-edged NRs we find odd-even oscillations in the band gap width, although their band structures show similar features. Moreover, our detailed magnetic-ground-state analysis reveals that zigzag and armchair edged ribbons have non-magnetic ground states. Passivating the dangling bonds with hydrogen at the edges of the structures influences the band dispersion. Our results shed light on the characteristic properties of T phase NRs of similar crystal structures. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
IOP Publishing |
Place of Publication |
Bristol |
Editor |
|
Language |
|
Wos |
000368936600005 |
Publication Date |
2015-10-13 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2053-1583 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
6.937 |
Times cited |
20 |
Open Access |
|
Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAK-BIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). HS is supported by a FWO Pegasus Long Marie Curie Fellowship. JK is supported by a FWO Pegasus Short Marie Curie Fellowship. HDO, HS and RTS acknowledge the support from TUBITAK through project 114F397. ; |
Approved |
Most recent IF: 6.937; 2015 IF: NA |
Call Number |
UA @ lucian @ c:irua:131602 |
Serial |
4169 |
Permanent link to this record |
|
|
|
Author |
Bals, S.; Van Aert, S.; Van Tendeloo, G. |
Title |
High resolution electron tomography |
Type |
A1 Journal article |
Year |
2013 |
Publication |
Current opinion in solid state and materials science |
Abbreviated Journal |
Curr Opin Solid St M |
Volume |
17 |
Issue |
3 |
Pages |
107-114 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
Reaching atomic resolution in 3D has been the ultimate goal in the field of electron tomography for many years. Significant progress, both on the theoretical as well as the experimental side has recently resulted in several exciting examples demonstrating the ability to visualise atoms in 3D. In this paper, we will review the different steps that have pushed the resolution in 3D to the atomic level. A broad range of methodologies and practical examples together with their impact on materials science will be discussed. Finally, we will provide an outlook and will describe future challenges in the field of high resolution electron tomography. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
London |
Editor |
|
Language |
|
Wos |
000323869800003 |
Publication Date |
2013-03-30 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1359-0286; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
6.938 |
Times cited |
24 |
Open Access |
|
Notes |
Fwo; 312483 Esteem; Countatoms; |
Approved |
Most recent IF: 6.938; 2013 IF: 7.167 |
Call Number |
UA @ lucian @ c:irua:109454 |
Serial |
1457 |
Permanent link to this record |
|
|
|
Author |
Wardenier, N.; Gorbanev, Y.; Van Moer, I.; Nikiforov, A.; Van Hulle, S.W.H.; Surmont, P.; Lynen, F.; Leys, C.; Bogaerts, A.; Vanraes, P. |
Title |
Removal of alachlor in water by non-thermal plasma: Reactive species and pathways in batch and continuous process |
Type |
A1 Journal article |
Year |
2019 |
Publication |
Water research |
Abbreviated Journal |
Water Res |
Volume |
161 |
Issue |
|
Pages |
549-559 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
Pesticides are emerging contaminants frequently detected in the aquatic environment. In this work, a novel approach combining activated carbon adsorption, oxygen plasma treatment and ozonation was studied for the removal of the persistent chlorinated pesticide alachlor. A comparison was made between the removal efficiency and energy consumption for two different reactor operation modes: batchrecirculation and single-pass mode. The kinetics study revealed that the insufficient removal of alachlor by adsorption was significantly improved in terms of degradation efficiency and energy consumption when combined with the plasma treatment. The best efficiency (ca. 80% removal with an energy cost of 19.4 kWh mÀ3) was found for the single-pass operational mode of the reactor. In the batch-recirculating process, a complete elimination of alachlor by plasma treatment was observed after 30 min of treatment. Analysis of the reactive species induced by plasma in aqueous solutions showed that the decomposition of alachlor mainly occurred through a radical oxidation mechanism, with a minor contribution of long-living oxidants (O3, H2O2). Investigation of the alachlor oxidation pathways revealed six different oxidation mechanisms, including the loss of aromaticity which was never before reported for plasma-assisted degradation of aromatic pesticides. It was revealed that the removal rate and energy cost could be further improved with more than 50% by additional O3 gas bubbling in the solution reservoir. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000475999400054 |
Publication Date |
2019-06-10 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0043-1354 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
6.942 |
Times cited |
2 |
Open Access |
|
Notes |
PlasmaTex project IWT, 1408/2 ; the European Marie Sklodowska-Curie Individual Fellowship within Horizon2020, 743151 ; Flemish Knowledge Centre Water; This work was financially supported by the PlasmaTex project IWT 1408/2 and the European Marie Sklodowska-Curie Individual Fellowship within Horizon2020 (‘LTPAM’, grant no. 743151). This research was initiated within the LED H2O project which is financially supported by the Flemish Knowledge Centre Water (Vlakwa). |
Approved |
Most recent IF: 6.942 |
Call Number |
PLASMANT @ plasmant @c:irua:161173 |
Serial |
5288 |
Permanent link to this record |