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| Author | Marinov, D.; de Marneffe, J.-F.; Smets, Q.; Arutchelvan, G.; Bal, K.M.; Voronina, E.; Rakhimova, T.; Mankelevich, Y.; El Kazzi, S.; Nalin Mehta, A.; Wyndaele, P.-J.; Heyne, M.H.; Zhang, J.; With, P.C.; Banerjee, S.; Neyts, E.C.; Asselberghs, I.; Lin, D.; De Gendt, S. | ||||
| Title | Reactive plasma cleaning and restoration of transition metal dichalcogenide monolayers | Type | A1 Journal article | ||
| Year | 2021 | Publication | npj 2D Materials and Applications | Abbreviated Journal | npj 2D Mater Appl |
| Volume | 5 | Issue | 1 | Pages | 17 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | The cleaning of two-dimensional (2D) materials is an essential step in the fabrication of future devices, leveraging their unique physical, optical, and chemical properties. Part of these emerging 2D materials are transition metal dichalcogenides (TMDs). So far there is limited understanding of the cleaning of “monolayer” TMD materials. In this study, we report on the use of downstream H<sub>2</sub>plasma to clean the surface of monolayer WS<sub>2</sub>grown by MOCVD. We demonstrate that high-temperature processing is essential, allowing to maximize the removal rate of polymers and to mitigate damage caused to the WS<sub>2</sub>in the form of sulfur vacancies. We show that low temperature in situ carbonyl sulfide (OCS) soak is an efficient way to resulfurize the material, besides high-temperature H<sub>2</sub>S annealing. The cleaning processes and mechanisms elucidated in this work are tested on back-gated field-effect transistors, confirming that transport properties of WS<sub>2</sub>devices can be maintained by the combination of H<sub>2</sub>plasma cleaning and OCS restoration. The low-damage plasma cleaning based on H<sub>2</sub>and OCS is very reproducible, fast (completed in a few minutes) and uses a 300 mm industrial plasma etch system qualified for standard semiconductor pilot production. This process is, therefore, expected to enable the industrial scale-up of 2D-based devices, co-integrated with silicon technology. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000613258900001 | Publication Date | 2021-01-28 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2397-7132 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | Times cited | Open Access | OpenAccess | ||
| Notes | Daniil Marinov has received funding from the European Union’s Horizon 2020 research and innovation program under the Marie Sklodowska-Curie grant agreement No 752164. Ekaterina Voronina, Yuri Mankelevitch, and Tatyana Rakhimova are thankful to the Russian Science Foundation (RSF) for financial support (Grant No. 16-12-10361). This study was carried out using the equipment of the shared research facilities of high-performance computing resources at Lomonosov Moscow State University and the computational resources and services of the HPC core facility CalcUA of the University of Antwerp, and VSC (Flemish Supercomputer Center), funded by the Research Foundation-Flanders (FWO) and the Flemish Government. Patrick With gratefully acknowledges imec’s CTO office for financial support during his stay at imec. The authors thank Mr. Surajit Sutar (imec) for his help during sample electrical characterization, and Patrick Verdonck for lab processing. Jean-François de Marneffe thank Prof. Simone Napolitano from the Free University of Brussels for useful discussions on irreversibly adsorbed polymer layers, and Cédric Huyghebaert (imec) for his continuous support in the framework of the Graphene FET Flagship core project. All authors acknowledge the support of imec’s pilot line and materials characterization and analysis (MCA) group, namely Jonathan Ludwig, Stefanie Sergeant, Thomas Nuytten, Olivier Richard, and Thierry Conard. Finally, Daniil Marinov thank Mikhail Krishtab (imec/KU Leuven) for his help in selecting the optimal plasma etch system for this work. Part of this project has received funding from the European Union’s Horizon 2020 research and innovation program under grant agreement No 649953. | Approved | Most recent IF: NA | ||
| Call Number | PLASMANT @ plasmant @c:irua:175871 | Serial  |
6671 | ||
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| Author | Loenders, B.; Engelmann, Y.; Bogaerts, A. | ||||
| Title | Plasma-Catalytic Partial Oxidation of Methane on Pt(111): A Microkinetic Study on the Role of Different Plasma Species | Type | A1 Journal article | ||
| Year | 2021 | Publication | Journal Of Physical Chemistry C | Abbreviated Journal | J Phys Chem C |
| Volume | 125 | Issue | 5 | Pages | 2966-2983 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Movement Antwerp (MOVANT) | ||||
| Abstract | We use microkinetic modeling to examine the potential of plasma-catalytic partial oxidation (POX) of CH4 as a promising new approach to produce oxygenates. We study how different plasma species affect POX of CH4 on the Pt(111) surface, and we discuss the associated kinetic and mechanistic changes. We discuss the effect of vibrationally excited CH4 and O2, as well as plasma-generated radicals and stable intermediates. Our results show that vibrational excitation enhances the turnover frequency (TOF) of catalytic CH4 dissociation and has good potential for improving the selectivities toward CH3OH, HCOOH, and C2 hydrocarbons. Nevertheless, when also considering plasma-generated radicals, we find that these species mainly govern the surface chemistry. Additionally, we find that plasma-generated radicals and stable intermediates enhance the TOFs of COx and oxygenates, increase the selectivity toward oxygenates, and make the formation of HCOOH more significant on Pt(111). We also briefly illustrate the potential impact of Eley−Rideal reactions that involve plasma-generated radicals. Finally, we reveal how various radicals affect the catalyst surface chemistry and we link this to the formation of different products. This allows us to make suggestions on how the plasma composition should be altered to improve the formation of desired products. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000619760700017 | Publication Date | 2021-02-11 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1932-7447 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 4.536 | Times cited | Open Access | OpenAccess | |
| Notes | Universiteit Antwerpen; Fonds Wetenschappelijk Onderzoek, S001619N ; H2020 European Research Council, 810182 ; We thank Tom Butterworth for the interesting discussions regarding the calculation of the vibrational populations of methane and for taking the time to share his thoughts and experiences on the matter. This research is supported by the FWO-SBO project PLASMACATDesign (grant number S001619N). We also acknowledge financial support from the TOP-BOF project of the University of Antwerp and from the European Research Council (ERC) under the European Union’s Horizon 2020 Research and Innovation Program (grant agreement no. 810182SCOPE ERC Synergy project). The calculations were carried out using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (Department EWI), and the University of Antwerp. | Approved | Most recent IF: 4.536 | ||
| Call Number | PLASMANT @ plasmant @c:irua:175873 | Serial |
6672 | ||
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| Author | Bagiński, M.; Pedrazo-Tardajos, A.; Altantzis, T.; Tupikowska, M.; Vetter, A.; Tomczyk, E.; Suryadharma, R.N.S.; Pawlak, M.; Andruszkiewicz, A.; Górecka, E.; Pociecha, D.; Rockstuhl, C.; Bals, S.; Lewandowski, W. | ||||
| Title | Understanding and Controlling the Crystallization Process in Reconfigurable Plasmonic Superlattices | Type | A1 Journal article | ||
| Year | 2021 | Publication | Acs Nano | Abbreviated Journal | Acs Nano |
| Volume | Issue | Pages | acsnano.0c09746 | ||
| Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Applied Electrochemistry & Catalysis (ELCAT) | ||||
| Abstract | The crystallization of nanomaterials is a primary source of solid-state, photonic structures. Thus, a detailed understanding of this process is of paramount importance for the successful application of photonic nanomaterials in emerging optoelectronic technologies. While colloidal crystallization has been thoroughly studied, for example, with advanced in situ electron microscopy methods, the noncolloidal crystallization (freezing) of nanoparticles (NPs) remains so far unexplored. To fill this gap, in this work, we present proof-of principle experiments decoding a crystallization of reconfigurable assemblies of NPs at a solid state. The chosen material corresponds to an excellent testing bed, as it enables both in situ and ex situ investigation using X-ray diffraction (XRD), transmission electron microscopy (TEM), high-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM), atomic force microscopy (AFM), and optical spectroscopy in visible and ultraviolet range (UV−vis) techniques. In particular, ensemble measurements with small-angle XRD highlighted the dependence of the correlation length in the NPs assemblies on the number of heating/cooling cycles and the rate of cooling. Ex situ TEM imaging further supported these results by revealing a dependence of domain size and structure on the sample preparation route and by showing we can control the domain size over 2 orders of magnitude. The application of HAADF-STEM tomography, combined with in situ thermal control, provided three-dimensional single-particle level information on the positional order evolution within assemblies. This combination of real and reciprocal space provides insightful information on the anisotropic, reversibly reconfigurable assemblies of NPs. TEM measurements also highlighted the importance of interfaces in the polydomain structure of nanoparticle solids, allowing us to understand experimentally observed differences in UV−vis extinction spectra of the differently prepared crystallites. Overall, the obtained results show that the combination of in situ heating HAADF-STEM tomography with XRD and ex situ TEM techniques is a powerful approach to study nanoparticle freezing processes and to reveal the crucial impact of disorder in the solid-state aggregates of NPs on their plasmonic properties. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000634569100101 | Publication Date | 2021-02-23 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1936-0851 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 13.942 | Times cited | 10 | Open Access | OpenAccess |
| Notes | Ministerstwo Nauki i Szkolnictwa Wyzszego, 0112/DIA/2019/48 ; European Commission, 731019 E171000009 (EUSMI) ; Narodowe Centrum Nauki, 2016/21/N/ST5/03356 ; Deutsche Forschungsgemeinschaft, RO 3640/12-1 ; Fundacja na rzecz Nauki Polskiej, First TEAM2016–2/15 ; European Research Council, 815128 (REALNANO) ; sygma; | Approved | Most recent IF: 13.942 | ||
| Call Number | EMAT @ emat @c:irua:175872 | Serial |
6673 | ||
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| Author | van ‘t Veer, K.; van Alphen, S.; Remy, A.; Gorbanev, Y.; De Geyter, N.; Snyders, R.; Reniers, F.; Bogaerts, A. | ||||
| Title | Spatially and temporally non-uniform plasmas: microdischarges from the perspective of molecules in a packed bed plasma reactor | Type | A1 Journal article | ||
| Year | 2021 | Publication | Journal Of Physics D-Applied Physics | Abbreviated Journal | J Phys D Appl Phys |
| Volume | 54 | Issue | 17 | Pages | 174002 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Dielectric barrier discharges (DBDs) typically operate in the filamentary regime and thus exhibit great spatial and temporal non-uniformity. In order to optimize DBDs for various applications, such as in plasma catalysis, more fundamental insight is needed. Here, we consider how the millions of microdischarges, characteristic for a DBD, influence individual gas molecules. We use a Monte Carlo approach to determine the number of microdischarges to which a single molecule would be exposed, by means of particle tracing simulations through a full-scale packed bed DBD reactor, as well as an empty DBD reactor. We find that the fraction of microdischarges to which the molecules are exposed can be approximated as the microdischarge volume over the entire reactor gas volume. The use of this concept provides good agreement between a plasma-catalytic kinetics model and experiments for plasma-catalytic NH3 synthesis. We also show that the concept of the fraction of microdischarges indicates the efficiency by which the plasma power is transferred to the gas molecules. This generalised concept is also applicable for other spatially and temporally non-uniform plasmas. | ||||
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| Language | Wos | 000618776000001 | Publication Date | 2021-04-29 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0022-3727 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.588 | Times cited | Open Access | OpenAccess | |
| Notes | Excellence of Science FWO-FNRS project, FWO grant ID GoF9618n ; Flemish Government, project P2C (HBC.2019.0108) ; H2020 European Research Council, grant agreement No 810182 – SCOPE ERC Synergy pr ; This research was supported by the Excellence of Science FWO-FNRS project (FWO Grant ID GoF9618n, EOS ID 30505023), the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (Grant Agreement No 810182—SCOPE ERC Synergy project) and by the Flemish Government through the Moonshot cSBO project P2C (HBC. 2019.0108). The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UAntwerpen. The authors would also like to thank Hamid Ahmadi Eshtehardi for discussions on the plasma-kinetic DBD model and Yannick Engelmann for discussions on the surface kinetics model. | Approved | Most recent IF: 2.588 | ||
| Call Number | PLASMANT @ plasmant @c:irua:175878 | Serial |
6674 | ||
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| Author | Yi, Y.; Wang, X.; Jafarzadeh, A.; Wang, L.; Liu, P.; He, B.; Yan, J.; Zhang, R.; Zhang, H.; Liu, X.; Guo, H.; Neyts, E.C.; Bogaerts, A. | ||||
| Title | Plasma-Catalytic Ammonia Reforming of Methane over Cu-Based Catalysts for the Production of HCN and H2at Reduced Temperature | Type | A1 Journal article | ||
| Year | 2021 | Publication | Acs Catalysis | Abbreviated Journal | Acs Catal |
| Volume | 11 | Issue | 3 | Pages | 1765-1773 |
| Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | Industrial production of HCN from NH3 and CH4 not only uses precious Pt or Pt−Rh catalysts but also requires extremely high temperatures (∼1600 K). From an energetic, operational, and safety perspective, a drastic decrease in temperature is highly desirable. Here, we report ammonia reforming of methane for the production of HCN and H2 at 673 K by the combination of CH4/NH3 plasma and a supported Cu/silicalite-1 catalyst. 30% CH4 conversion has been achieved with 79% HCN selectivity. Catalyst characterization and plasma diagnostics reveal that the excellent reaction performance is attributed to metallic Cu active sites. In addition, we propose a possible reaction pathway, viz. E-R reactions with N, NH, NH2, and CH radicals produced in the plasma, for the production of HCN, based on density functional theory calculations. Importantly, the Cu/silicalite-1 catalyst costs less than 5% of the commercial Pt mesh catalyst. | ||||
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| Language | Wos | 000618540300057 | Publication Date | 2021-02-05 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2155-5435 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 10.614 | Times cited | Open Access | OpenAccess | |
| Notes | Universiteit Antwerpen, 32249 ; China Postdoctoral Science Foundation, 2015M580220 2016T90217 ; PetroChina Innovation Foundation, 2018D-5007-0501 ; National Natural Science Foundation of China, 21503032 ; We acknowledge financial support from the National Natural Science Foundation of China [21503032], the China Postdoctoral Science Foundation [grant numbers 2015M580220 and 2016T90217, 2016], the PetroChina Innovation Foundation [2018D-5007-0501], and the TOP research project of the Research Fund of the University of Antwerp [grant ID 32249]. | Approved | Most recent IF: 10.614 | ||
| Call Number | PLASMANT @ plasmant @c:irua:175880 | Serial |
6675 | ||
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| Author | De Meyer, R.; Albrecht, W.; Bals, S. | ||||
| Title | Effectiveness of reducing the influence of CTAB at the surface of metal nanoparticles during in situ heating studies by TEM | Type | A1 Journal article | ||
| Year | 2021 | Publication | Micron | Abbreviated Journal | Micron |
| Volume | 144 | Issue | Pages | 103036 | |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | In situ TEM is a valuable technique to offer novel insights in the behavior of nanomaterials under various conditions. However, interpretation of in situ experiments is not straightforward since the electron beam can impact the outcome of such measurements. For example, ligands surrounding metal nanoparticles transform into a protective carbon layer upon electron beam irradiation and may impact the apparent thermal stability during in situ heating experiments. In this work, we explore the effect of different treatments typically proposed to remove such ligands. We found that plasma treatment prior to heating experiments for Au nanorods and nanostars increased the apparent thermal stability of the nanoparticles, while an activated carbon treatment resulted in a decrease of the observed thermal stability. Treatment with HCl barely changed the experimental outcome. These results demonstrate the importance of carefully selecting pre-treatments procedures during in situ heating experiments. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000632282600002 | Publication Date | 2021-02-19 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0968-4328 | ISBN | Additional Links | UA library record; WoS full record | |
| Impact Factor | 1.98 | Times cited | Open Access | OpenAccess | |
| Notes | H2020; European Research Council; This work was supported by the European Union’s Horizon 2020 research and innovation program [grant agreement No 823717 (ESTEEM3) and No 815128 (REALNANO)]; We acknowledge Prof. Luis M. Liz-Marzán and co-workers of the Bionanoplasmonics Laboratory, CICbiomaGUNE, Spain for providing the Au nanoparticles.; sygma; esteem3jra; esteem3reported | Approved | Most recent IF: 1.98 | ||
| Call Number | EMAT @ emat @c:irua:175874 | Serial |
6677 | ||
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| Author | Jardali, F.; Van Alphen, S.; Creel, J.; Ahmadi Eshtehardi, H.; Axelsson, M.; Ingels, R.; Snyders, R.; Bogaerts, A. | ||||
| Title | NOxproduction in a rotating gliding arc plasma: potential avenue for sustainable nitrogen fixation | Type | A1 Journal article | ||
| Year | 2021 | Publication | Green Chemistry | Abbreviated Journal | Green Chem |
| Volume | 23 | Issue | 4 | Pages | 1748-1757 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | The fast growing world population demands food to survive, and nitrogen-based fertilizers are essential to ensure sufficient food production. Today, fertilizers are mainly produced from non-sustainable fossil fuels<italic>via</italic>the Haber–Bosch process, leading to serious environmental problems. We propose here a novel rotating gliding arc plasma, operating in air, for direct NO<sub>x</sub>production, which can yield high nitrogen content organic fertilizers without pollution associated with ammonia emission. We explored the efficiency of NO<sub>x</sub>production in a wide range of feed gas ratios, and for two arc modes: rotating and steady. When the arc is in steady mode, record-value NO<sub>x</sub>concentrations up to 5.5% are achieved which are 1.7 times higher than the maximum concentration obtained by the rotating arc mode, and with an energy consumption of 2.5 MJ mol<sup>−1</sup>(or<italic>ca.</italic>50 kW h kN<sup>−1</sup>);<italic>i.e.</italic>the lowest value so far achieved by atmospheric pressure plasma reactors. Computer modelling, using a combination of five different complementary approaches, provides a comprehensive picture of NO<sub>x</sub>formation in both arc modes; in particular, the higher NO<sub>x</sub>production in the steady arc mode is due to the combined thermal and vibrationally-promoted Zeldovich mechanisms. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000629630600021 | Publication Date | 2021-01-28 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1463-9262 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 9.125 | Times cited | Open Access | OpenAccess | |
| Notes | Fonds Wetenschappelijk Onderzoek, GoF9618n 30505023 ; H2020 European Research Council, 810182 ; This research was supported by a Bilateral Project with N2 Applied, the Excellence of Science FWO-FNRS project (FWO grant ID GoF9618n, EOS ID 30505023) and by the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (grant agreement no 810182 – SCOPE ERC Synergy project). The calculations were performed using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen (UAntwerpen), a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the UAntwerpen. We also thank J.-L. Liu for the RGA design, L. Van ‘t dack and K. Leyssens for MS calibration and practical support, and K. Van ‘t Veer for the fruitful discussions on plasma kinetic modelling and for calculating the electron energy losses. | Approved | Most recent IF: 9.125 | ||
| Call Number | PLASMANT @ plasmant @c:irua:176022 | Serial |
6678 | ||
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| Author | Geerts, L.; Geerts-Claes, H.; Skorikov, A.; Vermeersch, J.; Vanbutsele, G.; Galvita, V.; Constales, D.; Chandran, C.V.; Radhakrishnan, S.; Seo, J.W.; Breynaert, E.; Bals, S.; Sree, S.P.; Martens, J.A. | ||||
| Title | Spherical core–shell alumina support particles for model platinum catalysts | Type | A1 Journal article | ||
| Year | 2021 | Publication | Nanoscale | Abbreviated Journal | Nanoscale |
| Volume | 13 | Issue | 7 | Pages | 4221-4232 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) | ||||
| Abstract | γ- and δ-alumina are popular catalyst support materials. Using a hydrothermal synthesis method starting from aluminum nitrate and urea in diluted solution, spherical core–shell particles with a uniform particle size of about 1 μm were synthesized. Upon calcination at 1000 °C, the particles adopted a core–shell structure with a γ-alumina core and δ-alumina shell as evidenced by 2D and 3D electron microscopy and<sup>27</sup>Al magic angle spinning nuclear magnetic resonance spectroscopy. The spherical alumina particles were loaded with Pt nanoparticles with an average size below 1 nm using the strong electrostatic adsorption method. Electron microscopy and energy dispersive X-ray spectroscopy revealed a homogeneous platinum dispersion over the alumina surface. These platinum loaded alumina spheres were used as a model catalyst for bifunctional catalysis. Physical mixtures of Pt/alumina spheres and spherical zeolite particles are equivalent to catalysts with platinum deposited on the zeolite itself facilitating the investigation of the catalyst components individually. The spherical alumina particles are very convenient supports for obtaining a homogeneous distribution of highly dispersed platinum nanoparticles. Obtaining such a small Pt particle size is challenging on other support materials such as zeolites. The here reported and well-characterized Pt/alumina spheres can be combined with any zeolite and used as a bifunctional model catalyst. This is an interesting strategy for the examination of the acid catalytic function without the interference of the supported platinum metal on the investigated acid material. | ||||
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| Language | Wos | 000621767000026 | Publication Date | 2021-01-21 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2040-3364 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 7.367 | Times cited | 3 | Open Access | OpenAccess |
| Notes | Fonds Wetenschappelijk Onderzoek, G0A5417N G038116N ; Vlaamse regering, Methusalem ; Hercules Foundation, AKUL/13/19 ; | Approved | Most recent IF: 7.367 | ||
| Call Number | EMAT @ emat @c:irua:176021 | Serial |
6679 | ||
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| Author | Buchmayr, A.; Verhofstadt, E.; Van Ootegem, L.; Sanjuan Delmás, D.; Thomassen, G.; Dewulf, J. | ||||
| Title | The path to sustainable energy supply systems: Proposal of an integrative sustainability assessment framework | Type | A1 Journal Article | ||
| Year | 2021 | Publication | Renewable & Sustainable Energy Reviews | Abbreviated Journal | Renew Sust Energ Rev |
| Volume | 138 | Issue | Pages | 110666 | |
| Keywords | A1 Journal Article; Engineering Management (ENM) ; | ||||
| Abstract | Energy supply is essential for the functioning and well-being of a society. Decision-makers are faced with the challenge to balance burdens and benefits of energy supply practices with the aim to achieve environmental, economic, and social sustainability. Literature exhibits a broad variety of sustainability assessment frameworks for energy supply technologies. However, there is no consensus on which aspects need to be covered for a comprehensive assessment of sustainability. While some aspects, such as environmental emission damage, receive predominant attention, there is a lack of coverage and adequate quantification for others. This led in the past to an unbalanced basis for decision-making. Based on an analysis of literature, 12 impact categories were identified for the assessment of energy technologies. The analysis included the judgement of quantification approaches regarding their significance for describing the impact categories and their maturity resulting in the proposal of 12 concrete indicators. A framework is proposed to manage and integrate the assessment of single impact categories. The framework produces normalized and weighted output indicators to use in the form of a dashboard or alternatively a single sustainability index for informed decision-making. Finally, the proposed sustainability assessment framework relies on life cycle, local impact, and supply chain risks assessment. It consists of both well-established assessment methods as well as suggestions for new indicators in order to allow a full assessment of all impact categories. It thereby goes beyond the isolated assessment of impacts and offers the basis for comparison of complete energy supply mixes. |
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | Publication Date | 2020-12-24 | ||
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1364-0321 | ISBN | Additional Links | ||
| Impact Factor | 8.05 | Times cited | Open Access | Not_Open_Access | |
| Notes | The authors acknowledge the financial support received from the Special Research Fund (Bijzonder Onderzoeksfonds – BOF) of Ghent University under grant agreement number BOF.24Y.2018.003. | Approved | Most recent IF: 8.05 | ||
| Call Number | ENM @ enm @ | Serial |
6680 | ||
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| Author | Thomassen, G.; Huysveld, S.; Boone, L.; Vilain, C.; Geysen, D.; Huysman, K.; Cools, B.; Dewulf, J. | ||||
| Title | The environmental impact of household's water use: A case study in Flanders assessing various water sources, production methods and consumption patterns | Type | A1 Journal Article | ||
| Year | 2021 | Publication | Science Of The Total Environment | Abbreviated Journal | Sci Total Environ |
| Volume | 770 | Issue | Pages | 145398 | |
| Keywords | A1 Journal Article; Engineering Management (ENM) ; | ||||
| Abstract | Responsible water use and sustainable consumption and production are high on the agenda of multiple stakeholders. Different water supply sources are available, including tap water, bottled water, domestically harvested rainwater and domestically abstracted groundwater. The extent to which each of these water supply sources is used, differs over consumption patterns in various housing types, being detached houses, semi-detached houses, terraced houses and apartments. To identify the environmental impact of a household's water use and potential environmental impact reduction strategies, a holistic assessment is required. In this paper, the environmental impact of a household's water use in Flanders (Belgium) was assessed including four different water supply sources and four different consumption patterns by means of a life cycle assessment. The outcomes of this study reveal a large difference between the environmental impact of bottled water use, having a global warming impact of 259 kg CO2-eq.·m−3, compared to the other three supply sources. Tap water supply had the lowest global warming impact (0.17 kg CO2-eq.·m−3) and resource footprint (6.51 MJex·m−3) of all water supply sources. The most efficient strategy to reduce the environmental impact of household's water use is to shift the water consumption from bottled to tap water consumption. This would induce a reduction in global warming impact of the water use of an inhabitant in Flanders by on average 80%, saving 0.1 kg CO2-eq.·day−1 in case of groundwater-based tap water. These results provide insights into sustainable water use for multiple consumption patterns and can be used to better frame the environmental benefits of tap water use. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | Publication Date | 2021-01-27 | ||
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0048-9697 | ISBN | Additional Links | ||
| Impact Factor | 4.9 | Times cited | Open Access | Not_Open_Access | |
| Notes | This research did not receive any specific grant from funding agencies in the public, commercial, or not-for-profit sectors. The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper. | Approved | Most recent IF: 4.9 | ||
| Call Number | ENM @ enm @ | Serial |
6681 | ||
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| Author | Obeid, M.M.; Bafekry, A.; Rehman, S.U.; Nguyen, C., V. | ||||
| Title | A type-II GaSe/HfS₂ van der Waals heterostructure as promising photocatalyst with high carrier mobility | Type | A1 Journal article | ||
| Year | 2020 | Publication | Applied Surface Science | Abbreviated Journal | Appl Surf Sci |
| Volume | 534 | Issue | Pages | 147607 | |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | In this paper, the electronic, optical, and photocatalytic properties of GaSe/HfS2 heterostructure are studied via first-principles calculations. The stability of the vertically stacked heterobilayers is validated by the binding energy, phonon spectrum, and ab initio molecular dynamics simulation. The results reveal that the most stable GaSe/HfS2 heterobilayer retains a type-II alignment with an indirect bandgap 1.40 eV. As well, the results also show strong optical absorption intensity in the studied heterostructure (1.8 x 10(5) cm(-1)). The calculated hole mobility is 1376 cm(2) V-1 s(-1), while electron mobility reaches 911 cm(2) V-1 s(-1) along the armchair and zigzag directions. By applying an external electric field, the bandgap and band offset of the designed heterostructure can be effectively modified. Remarkably, a stronger external electric field can create nearly free electron states in the vicinity of the bottom of the conduction band, which induces indirect-to-direct bandgap transition as well as a semiconductor-to-metal transition. In contrast, the electronic properties of GaSe/HfS2 heterostructure are predicted to be insensitive to biaxial strain. The current work reveals that GaSe/HfS2 heterostructure is a promising candidate as a novel photocatalytic material for hydrogen generation in the visible range. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000582367700045 | Publication Date | 2020-08-20 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0169-4332 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 6.7 | Times cited | 4 | Open Access | |
| Notes | ; ; | Approved | Most recent IF: 6.7; 2020 IF: 3.387 | ||
| Call Number | UA @ admin @ c:irua:174301 | Serial |
6682 | ||
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| Author | Foumani, A.A.; Forster, D.J.; Ghorbanfekr, H.; Weber, R.; Graf, T.; Niknam, A.R. | ||||
| Title | Atomistic simulation of ultra-short pulsed laser ablation of metals with single and double pulses : an investigation of the re-deposition phenomenon | Type | A1 Journal article | ||
| Year | 2021 | Publication | Applied Surface Science | Abbreviated Journal | Appl Surf Sci |
| Volume | 537 | Issue | Pages | 147775 | |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
| Abstract | The demand for higher throughput in the processing of materials with ultra-short pulsed lasers has motivated studies on the use of double pulses (DP). It has been observed in such studies that at relatively high time delays between the two pulses, the ablated volume is lower than that for a single pulse (SP). This has been attributed to the shielding of the second pulse and the re-deposition of the material removed by the first pulse. The investigation of re-deposition in copper with the aid of atomistic simulations is the main objective of this study. Nevertheless, a computational investigation of SP-ablation and experimental measurement of the SP-ablation depths and threshold fluence are also covered. The applied computational apparatus comprises a combination of molecular dynamics with the two-temperature model and the Helmholtz wave equation. The analysis of the simulation results shows that the derived quantities like the SP-ablation threshold fluence and the ratio of DP ablation depth to SP-ablation depth are in agreement with the experimental values. An important finding of this study is that the characteristics of the re-deposition process are highly dependent on the fluence. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000582798700006 | Publication Date | 2020-09-13 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0169-4332 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.387 | Times cited | 2 | Open Access | Not_Open_Access |
| Notes | ; The authors thank the Center for High-Performance Computing at Shahid Beheshti University of Iran (SARMAD) for making available the computational resources required for this work. ; | Approved | Most recent IF: 3.387 | ||
| Call Number | UA @ admin @ c:irua:174299 | Serial |
6683 | ||
| Permanent link to this record | |||||
| Author | Milovanović, S.P.; Andelkovic, M.; Covaci, L.; Peeters, F.M. | ||||
| Title | Band flattening in buckled monolayer graphene | Type | A1 Journal article | ||
| Year | 2020 | Publication | Physical Review B | Abbreviated Journal | Phys Rev B |
| Volume | 102 | Issue | 24 | Pages | 245427 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
| Abstract | The strain fields of periodically buckled graphene induce a periodic pseudomagnetic field (PMF) that modifies the electronic band structure. From the geometry, amplitude, and period of the periodic pseudomagnetic field, we determine the necessary conditions to access the regime of correlated phases by examining the band flattening. As compared to twisted bilayer graphene the proposed system has the advantages that (1) only a single layer of graphene is needed, (2) one is not limited to hexagonal superlattices, and (3) narrower flat bandwidth and larger separation between flat bands can be induced. We, therefore, propose that periodically strained graphene single layers can become a platform for the exploration of exotic many-body phases. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000602844600007 | Publication Date | 2020-12-28 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2469-9969; 2469-9950 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.7 | Times cited | 11 | Open Access | OpenAccess |
| Notes | ; S.P.M. is supported by the Flemish Science Foundation (FWO). We thank E. Y. Andrei, Y. Jiang, and J. Mao for fruitful discussions. ; | Approved | Most recent IF: 3.7; 2020 IF: 3.836 | ||
| Call Number | UA @ admin @ c:irua:175021 | Serial |
6684 | ||
| Permanent link to this record | |||||
| Author | Wang, H.; Su, L.; Yagmurcukardes, M.; Chen, J.; Jiang, Y.; Li, Z.; Quan, A.; Peeters, F.M.; Wang, C.; Geim, A.K.; Hu, S. | ||||
| Title | Blue energy conversion from holey-graphene-like membranes with a high density of subnanometer pores | Type | A1 Journal article | ||
| Year | 2020 | Publication | Nano Letters | Abbreviated Journal | Nano Lett |
| Volume | 20 | Issue | 12 | Pages | 8634-8639 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) | ||||
| Abstract | Blue energy converts the chemical potential difference from salinity gradients into electricity via reverse electrodialysis and provides a renewable source of clean energy. To achieve high energy conversion efficiency and power density, nanoporous membrane materials with both high ionic conductivity and ion selectivity are required. Here, we report ion transport through a network of holey-graphene-like sheets made by bottom-up polymerization. The resulting ultrathin membranes provide controlled pores of <10 angstrom in diameter with an estimated density of about 10(12) cm(-2). The pores' interior contains NH2 groups that become electrically charged with varying pH and allow tunable ion selectivity. Using the holey-graphene-like membranes, we demonstrate power outputs reaching hundreds of watts per square meter. The work shows a viable route toward creating membranes with high-density angstrom-scale pores, which can be used for energy generation, ion separation, and related technologies. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000599507100032 | Publication Date | 2020-11-12 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1530-6984 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 10.8 | Times cited | 29 | Open Access | |
| Notes | ; The authors acknowledge supported from National Key Research and Development Program of China (2019YFA0705400, 2018YFA0209500), and National Natural Science Foundation of China (21972121, 21671162). M. Y. acknowledges the Flemish Science Foundation (FWO-Vl) postdoctoral fellowship. ; | Approved | Most recent IF: 10.8; 2020 IF: 12.712 | ||
| Call Number | UA @ admin @ c:irua:175048 | Serial |
6685 | ||
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| Author | Tiwari, S.; Van de Put, M.L.; Sorée, B.; Vandenberghe, W.G. | ||||
| Title | Critical behavior of the ferromagnets CrI₃, CrBr₃, and CrGeTe₃ and the antiferromagnet FeCl₂ : a detailed first-principles study | Type | A1 Journal article | ||
| Year | 2021 | Publication | Physical Review B | Abbreviated Journal | Phys Rev B |
| Volume | 103 | Issue | 1 | Pages | 014432 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | We calculate the Curie temperature of layered ferromagnets, chromium tri-iodide (CrI3), chromium tri-bromide (CrBr3), chromium germanium tri-telluride (CrGeTe3), and the Ned temperature of a layered antiferromagnet iron di-chloride (FeCl2), using first-principles density functional theory calculations and Monte Carlo simulations. We develop a computational method to model the magnetic interactions in layered magnetic materials and calculate their critical temperature. We provide a unified method to obtain the magnetic exchange parameters (J) for an effective Heisenberg Hamiltonian from first principles, taking into account both the magnetic ansiotropy as well as the out-of-plane interactions. We obtain the magnetic phase change behavior, in particular the critical temperature, from the susceptibility and the specific-heat, calculated using the three-dimensional Monte Carlo (METROPOLIS) algorithm. The calculated Curie temperatures for ferromagnetic materials (CrI3, CrBr3, and CrGeTe3), match well with experimental values. We show that the interlayer interaction in bulk CrI3 with R (3) over bar stacking is significantly stronger than the C2/m stacking, in line with experimental observations. We show that the strong interlayer interaction in R (3) over bar CrI3 results in a competition between the in-plane and the out-of-plane magnetic easy axes. Finally, we calculate the Ned temperature of FeCl2 to be 47 +/- 8 K and show that the magnetic phase transition in FeCl2 occurs in two steps with a high-temperature intralayer ferromagnetic phase transition and a low-temperature interlayer antiferromagnetic phase transition. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000609012000002 | Publication Date | 2021-01-20 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2469-9969; 2469-9950 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.836 | Times cited | Open Access | OpenAccess | |
| Notes | ; The project or effort depicted was or is sponsored by the Department of Defense, Defense Threat Reduction Agency Grant No. HDTRA1-18-1-0018. 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: 3.836 | ||
| Call Number | UA @ admin @ c:irua:176081 | Serial |
6686 | ||
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| Author | Lavor, I.R.; da Costa, D.R.; Chaves, A.; Sena, S.H.R.; Farias, G.A.; Van Duppen, B.; Peeters, F.M. | ||||
| Title | Effect of zitterbewegung on the propagation of wave packets in ABC-stacked multilayer graphene : an analytical and computational approach | Type | A1 Journal article | ||
| Year | 2021 | Publication | Journal Of Physics-Condensed Matter | Abbreviated Journal | J Phys-Condens Mat |
| Volume | 33 | Issue | 9 | Pages | 095503 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | The time evolution of a low-energy two-dimensional Gaussian wave packet in ABC-stacked n-layer graphene (ABC-NLG) is investigated. Expectation values of the position (x, y) of center-of-mass and the total probability densities of the wave packet are calculated analytically using the Green's function method. These results are confirmed using an alternative numerical method based on the split-operator technique within the Dirac approach for ABC-NLG, which additionally allows to include external fields and potentials. The main features of the zitterbewegung (trembling motion) of wave packets in graphene are demonstrated and are found to depend not only on the wave packet width and initial pseudospin polarization, but also on the number of layers. Moreover, the analytical and numerical methods proposed here allow to investigate wave packet dynamics in graphene systems with an arbitrary number of layers and arbitrary potential landscapes. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000599465000001 | Publication Date | 2020-11-25 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0953-8984 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.649 | Times cited | 3 | Open Access | OpenAccess |
| Notes | ; Discussions with D J P de Sousa and J M Pereira Jr are gratefully acknowledged. This work was financially supported by the Brazilian Council for Research (CNPq), under the PQ and PRONEX/FUNCAP programs, and by CAPES. One of us (BVD) is supported by the FWO-Vl. DRC is supported by CNPq Grant Nos. 310019/2018-4 and 437067/2018-1. ; | Approved | Most recent IF: 2.649 | ||
| Call Number | UA @ admin @ c:irua:174953 | Serial |
6687 | ||
| Permanent link to this record | |||||
| Author | Bafekry, A.; Yagmurcukardes, M.; Shahrokhi, M.; Ghergherehchi, M.; Kim, D.; Mortazavi, B. | ||||
| Title | Electro-optical and mechanical properties of Zinc antimonide (ZnSb) monolayer and bilayer : a first-principles study | Type | A1 Journal article | ||
| Year | 2021 | Publication | Applied Surface Science | Abbreviated Journal | Appl Surf Sci |
| Volume | 540 | Issue | 1 | Pages | 148289 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | Latest synthesis of ZnSb monolayer, encouraged us to conduct density functional theory (DFT) simulations in order to study the structural, magnetic, electronic/optical and mechanical features of the sp2-hybridized honeycomb ZnSb monolayer (ML-ZnSb) and bilayer (BL-ZnSb). Our structural optimizations reveal that ML-ZnSb is an anisotropic hexagonal structure while BL-ZnSb is composed of shifted ZnSb layers which are covalently binded. ML-ZnSb is found to be a ferromagnetic metal, in contrast BL-ZnSb has a non-magnetic indirect band gap semiconducting ground state. For the in-plane polarization, first absorption peak of ML-ZnSb and BL-ZnSb confirm the absorbance of the light within the infrared domain wand visible range, respectively. Moreover, our results reveal that the layer-layer chemical bonding in BL-ZnSb significantly enhances the mechanical response of ML-ZnSb whose in-plane stiness is the smallest among all 2D materials (2DM). Notably, the strong in-plane anisotropy of ML-ZnSb in its stiness reduces in BL-ZnSb. | ||||
| Address | |||||
| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000599883200005 | Publication Date | 2020-11-09 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0169-4332 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.387 | Times cited | 1 | Open Access | Not_Open_Access |
| Notes | ; This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korea government (MSIT) (NRF-2017R1A2B2011989). Computational resources were provided by the Flemish Supercomputer Center (VSC). M.Y. is supported by the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship. B.M. and X. Z. appreciate the funding by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under Germanys Excellence Strategy within the Cluster of Excellence PhoenixD (EXC 2122, Project ID 390833453). ; | Approved | Most recent IF: 3.387 | ||
| Call Number | UA @ admin @ c:irua:174956 | Serial |
6688 | ||
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| Author | Ceyhan, E.; Yagmurcukardes, M.; Peeters, F.M.; Sahin, H. | ||||
| Title | Electronic and magnetic properties of single-layer FeCl₂ with defects | Type | A1 Journal article | ||
| Year | 2021 | Publication | Physical Review B | Abbreviated Journal | Phys Rev B |
| Volume | 103 | Issue | 1 | Pages | 014106 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | The formation of lattice defects and their effect on the electronic properties of single-layer FeCl2 are investigated by means of first-principles calculations. Among the vacancy defects, namely mono-, di-, and three-Cl vacancies and mono-Fe vacancy, the formation of mono-Cl vacancy is the most preferable. Comparison of two different antisite defects reveals that the formation of the Fe-antisite defect is energetically preferable to the Cl-antisite defect. While a single Cl vacancy leads to a 1 mu(B) decrease in the total magnetic moment of the host lattice, each Fe vacant site reduces the magnetic moment by 4 mu(B). However, adsorption of an excess Cl atom on the surface changes the electronic structure to a ferromagnetic metal or to a ferromagnetic semiconductor depending on the adsorption site without changing the ferromagnetic state of the host lattice. Both Cl-antisite and Fe-antisite defected domains change the magnetic moment of the host lattice by -1 mu(B) and +3 mu(B), respectively. The electronic ground state of defected structures reveals that (i) single-layer FeCl2 exhibits half-metallicity under the formation of vacancy and Cl-antisite defects; (ii) ferromagnetic metallicity is obtained when a single Cl atom is adsorbed on upper-Cl and Fe sites, respectively; and (iii) ferromagnetic semiconducting behavior is found when a Cl atom is adsorbed on a lower-Cl site or a Fe-antisite defect is formed. Simulated scanning electron microscope images show that atomic-scale identification of defect types is possible from their electronic charge density. Further investigation of the periodically Fe-defected structures reveals that the formation of the single-layer FeCl3 phase, which is a dynamically stable antiferromagnetic semiconductor, is possible. Our comprehensive analysis on defects in single-layer FeCl2 will complement forthcoming experimental observations. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000606969400002 | Publication Date | 2021-01-13 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2469-9969; 2469-9950 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.836 | Times cited | 5 | Open Access | Not_Open_Access |
| Notes | ; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and by Flemish Supercomputer Center (VSC). H.S. acknowledges financial support from the Scientific and Technological Research Council of Turkey (TUBITAK) under Project No. 117F095. M.Y. was supported by the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship. ; | Approved | Most recent IF: 3.836 | ||
| Call Number | UA @ admin @ c:irua:176039 | Serial |
6689 | ||
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| Author | Jalali, H.; Khoeini, F.; Peeters, F.M.; Neek-Amal, M. | ||||
| Title | Hydration effects and negative dielectric constant of nano-confined water between cation intercalated MXenes | Type | A1 Journal article | ||
| Year | 2021 | Publication | Nanoscale | Abbreviated Journal | Nanoscale |
| Volume | 13 | Issue | 2 | Pages | 922-929 |
| Keywords | A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) | ||||
| Abstract | Using electrochemical methods a profound enhancement of the capacitance of electric double layer capacitor electrodes was reported when water molecules are strongly confined into the two-dimensional slits of titanium carbide MXene nanosheets [A. Sugahara et al., Nat. Commun., 2019, 10, 850]. We study the effects of hydration on the dielectric properties of nanoconfined water and supercapacitance properties of the cation intercalated MXene. A model for the electric double layer capacitor is constructed where water molecules are strongly confined in two-dimensional slits of MXene. We report an abnormal dielectric constant and polarization of nano-confined water between MXene layers. We found that by decreasing the ionic radius of the intercalated cations and in a critical hydration shell radius the capacitance of the system increases significantly (similar or equal to 200 F g(-1)) which can be interpreted as a negative permittivity. This study builds a bridge between the fundamental understanding of the dielectric properties of nanoconfined water and the capability of using MXene films for supercapacitor technology, and in doing so provides a solid theoretical support for recent experiments. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000610368100035 | Publication Date | 2020-12-08 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2040-3364 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 7.367 | Times cited | 3 | Open Access | Not_Open_Access |
| Notes | ; ; | Approved | Most recent IF: 7.367 | ||
| Call Number | UA @ admin @ c:irua:176141 | Serial |
6690 | ||
| Permanent link to this record | |||||
| Author | Nakhaee, M.; Ketabi, S.A.; Peeters, F.M. | ||||
| Title | Machine learning approach to constructing tight binding models for solids with application to BiTeCl | Type | A1 Journal article | ||
| Year | 2020 | Publication | Journal Of Applied Physics | Abbreviated Journal | J Appl Phys |
| Volume | 128 | Issue | 21 | Pages | 215107 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | Finding a tight-binding (TB) model for a desired solid is always a challenge that is of great interest when, e.g., studying transport properties. A method is proposed to construct TB models for solids using machine learning (ML) techniques. The approach is based on the LCAO method in combination with Slater-Koster (SK) integrals, which are used to obtain optimal SK parameters. The lattice constant is used to generate training examples to construct a linear ML model. We successfully used this method to find a TB model for BiTeCl, where spin-orbit coupling plays an essential role in its topological behavior. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000597311900001 | Publication Date | 2020-12-03 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0021-8979; 1089-7550 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.2 | Times cited | 2 | Open Access | |
| Notes | ; This work was supported by the Methusalem program of the Flemish government and was partially supported by BOF (UAntwerpen Grant Reference No. ADPERS/BAP/RS/ 2019). We would like to thank one of the anonymous referees for assisting us in making the paper more accessible to the reader. ; | Approved | Most recent IF: 3.2; 2020 IF: 2.068 | ||
| Call Number | UA @ admin @ c:irua:174380 | Serial |
6691 | ||
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| 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. | ||||
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| 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 | ||
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| Author | Bafekry, A.; Faraji, M.; Hoat, D.M.; Shahrokhi, M.; Fadlallah, M.M.; Shojaei, F.; Feghhi, S.A.H.; Ghergherehchi, M.; Gogova, D. | ||||
| Title | MoSi₂N₄ single-layer : a novel two-dimensional material with outstanding mechanical, thermal, electronic and optical properties | Type | A1 Journal article | ||
| Year | 2021 | Publication | Journal Of Physics D-Applied Physics | Abbreviated Journal | J Phys D Appl Phys |
| Volume | 54 | Issue | 15 | Pages | 155303 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | Very recently, the 2D form of MoSi2N4 has been successfully fabricated (Hong et al 2020 Science 369 670). Motivated by these recent experimental results, we investigate the structural, mechanical, thermal, electronic and optical properties of the MoSi2N4 monolayer. The mechanical study confirms the stability of the MoSi2N4 monolayer. The Young's modulus decreases by similar to 30%, while the Poisson's ratio increases by similar to 30% compared to the corresponding values of graphene. In addition, the MoSi2N4 monolayer's work function is very similar to that of phosphorene and MoS2 monolayers. The electronic structure shows that the MoSi2N4 monolayer is an indirect semiconductor with a band gaps of 1.79 (2.35) eV using the GGA (HSE06) functional. The thermoelectric performance of the MoSi2N4 monolayer has been revealed and a figure of merit slightly larger than unity at high temperatures is calculated. The optical analysis shows that the first absorption peak for in-plane polarization is located in the visible range of the spectrum, therefore, the MoSi2N4 monolayer is a promising candidate for advanced optoelectronic nanodevices. In summary, the fascinating MoSi2N4 monoloayer is a promising 2D material for many applications due to its unique physical properties. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000613849300001 | Publication Date | 2021-01-14 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0022-3727 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 2.588 | Times cited | Open Access | Not_Open_Access | |
| Notes | ; This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korea government (MSIT) (NRF-2015M2B2A4033123). Computational resources were provided by the Flemish Supercomputer Center (VSC) and TUBITAK ULAKBIM, High Performance and Grid Computing Center (Tr-Grid e-Infrastructure). ; | Approved | Most recent IF: 2.588 | ||
| Call Number | UA @ admin @ c:irua:176167 | Serial |
6693 | ||
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| Author | Benito Llorens, J.; Embon, L.; Correa, A.; Gonzalez, J.D.; Herrera, E.; Guillamon, I.; Luccas, R.F.; Azpeitia, J.; Mompean, F.J.; Garcia-Hernandez, M.; Munuera, C.; Aragon Sanchez, J.; Fasano, Y.; Milošević, M.V.; Suderow, H.; Anahory, Y. | ||||
| Title | Observation of a gel of quantum vortices in a superconductor at very low magnetic fields | Type | A1 Journal article | ||
| Year | 2020 | Publication | Physical review research | Abbreviated Journal | |
| Volume | 2 | Issue | 1 | Pages | 013329 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | A gel consists of a network of particles or molecules formed for example using the sol-gel process, by which a solution transforms into a porous solid. Particles or molecules in a gel are mainly organized on a scaffold that makes up a porous system. Quantized vortices in type-II superconductors mostly form spatially homogeneous ordered or amorphous solids. Here we present high-resolution imaging of the vortex lattice displaying dense vortex clusters separated by sparse or entirely vortex-free regions in beta-Bi2Pd superconductor. We find that the intervortex distance diverges upon decreasing the magnetic field and that vortex lattice images follow a multifractal behavior. These properties, characteristic of gels, establish the presence of a novel vortex distribution, distinctly different from the well-studied disordered and glassy phases observed in high-temperature and conventional superconductors. The observed behavior is caused by a scaffold of one-dimensional structural defects with enhanced stress close to the defects. The vortex gel might often occur in type-II superconductors at low magnetic fields. Such vortex distributions should allow to considerably simplify control over vortex positions and manipulation of quantum vortex states. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000602698100008 | Publication Date | 2020-03-18 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | ||
| Impact Factor | Times cited | 14 | Open Access | ||
| Notes | ; We acknowledge support, discussions and critical reading of the manuscript from Eli Zeldov, who also devised and setup the SOT system. We also acknowledge critical reading and suggestions of Vladimir Kogan and Alexander Buzdin. Work performed in Spain was supported by the MINECO (FIS2017-84330-R, MAT2017-87134-C2-2-R, RYC-2014-16626 and RYC-2014-15093) and by the Region of Madrid through programs NANOFRONTMAG-CM (S2013/MIT-2850) and MAD2D-CM (S2013/ MIT-3007). The SEGAINVEX at UAM is also acknowledged as well as PEOPLE, Graphene Flagship, NMP programs of EU (Grant Agreements FP7-PEOPLE-2013-CIG 618321, 604391 and AMPHIBIAN H2020-NMBP-03-2016 NMP3-SL 2012-310516). Work in Israel was supported by the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation program (Grant No. 802952). Y.F. acknowledges the support of grant PICT 2017-2182 from the ANPCyT. R.F.L. acknowledges the support of grant PICT 2017-2898 from the ANPCyT. E.H. acknowledges support of Departamento Administrativo de Ciencia, Tecnologia e Innovacion, COLCIENCIAS (Colombia) Programa de estancias Postdoctorales convocatoria 784-2017 and the Cluster de investigacin en ciencias y tecnologas convergentes de la Universidad Central (Colombia). I.G. was supported by the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation program (Grant No. 679080). M.V.M. acknowledges support from Research FoundationFlanders (FWO). The international collaboration on this work was fostered by the EU-COST Action CA16218 Nanoscale Coherent Hybrid Devices for Superconducting Quantum Technologies (NANOCOHYBRI). J.D.G. and M.V.M. gratefully acknowledge support from the Research Fund (FONCIENCIAS) of Universidad del Magdalena. ; | Approved | Most recent IF: NA | ||
| Call Number | UA @ admin @ c:irua:175138 | Serial |
6694 | ||
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| Author | Shekarforoush, S.; Jalali, H.; Yagmurcukardes, M.; Milošević, M.V.; Neek-Amal, M. | ||||
| Title | Optoelectronic properties of confined water in angstrom-scale slits | Type | A1 Journal article | ||
| Year | 2020 | Publication | Physical Review B | Abbreviated Journal | Phys Rev B |
| Volume | 102 | Issue | 23 | Pages | 235406 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | The optoelectronic properties of confined water form one of the most active research areas in the past few years. Here we present the multiscale methodology to discern the out-of-plane electronic and dipolar dielectric constants (epsilon(el)(perpendicular to) and epsilon(diP)(perpendicular to)) of strongly confined water. We reveal that epsilon(perpendicular to el) and epsilon(diP)(perpendicular to) become comparable for water confined in angstrom-scale channels (with a height of less than 15 angstrom) within graphene (GE) and hexagonal boron nitride (hBN) bilayers. Channel height (h) associated with a minimum in both epsilon(e)(l)(perpendicular to) and epsilon(dip)(perpendicular to) is linked to the formation of the ordered structure of ice for h approximate to (7 -7.5) angstrom. The recently measured total dielectric constant epsilon(T)(perpendicular to) of nanoconfined water [L. Fumagalli et al., Science 360, 1339 (2018)] is corroborated by our results. Furthermore, we evaluate the contribution from the encapsulating membranes to the dielectric properties, as a function of the interlayer spacing, i.e., the height of the confining channel for water. Finally, we conduct analysis of the optical properties of both confined water and GE membranes, and show that the electron energy loss function of confined water strongly differs from that of bulk water. | ||||
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| Corporate Author | Thesis | ||||
| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000595856100004 | Publication Date | 2020-12-04 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2469-9969; 2469-9950 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.7 | Times cited | 1 | Open Access | |
| Notes | ; This work was supported by the Research Foundation – Flanders (FWO). M.Y. gratefully acknowledges his FWO postdoctoral mandate. ; | Approved | Most recent IF: 3.7; 2020 IF: 3.836 | ||
| Call Number | UA @ admin @ c:irua:175051 | Serial |
6695 | ||
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| 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. | ||||
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| 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 | 2 | 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 | ||
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| Author | Jiang, J.; Wang, Y.-L.; Milošević, M.V.; Xiao, Z.-L.; Peeters, F.M.; Chen, Q.-H. | ||||
| Title | Reversible ratchet effects in a narrow superconducting ring | Type | A1 Journal article | ||
| Year | 2021 | Publication | Physical Review B | Abbreviated Journal | Phys Rev B |
| Volume | 103 | Issue | 1 | Pages | 014502 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | We study the ratchet effect in a narrow pinning-free superconductive ring based on time-dependent Ginzburg-Landau (TDGL) equations. Voltage responses to external dc and ac currents at various magnetic fields are studied. Due to asymmetric barriers for flux penetration and flux exit in the ring-shaped superconductor, the critical current above which the flux-flow state is reached, as well as the critical current for the transition to the normal state, are different for the two directions of applied current. These effects cooperatively cause ratchet signal reversal at high magnetic fields, which has not been reported to date in a pinning-free system. The ratchet signal found here is larger than those induced by asymmetric pinning potentials. Our results also demonstrate the feasibility of using mesoscopic superconductors to employ a superconducting diode effect in versatile superconducting devices. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000604821500003 | Publication Date | 2021-01-05 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2469-9969; 2469-9950 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.836 | Times cited | 2 | Open Access | OpenAccess |
| Notes | ; We are grateful to G. Berdiyorov for useful suggestions and comments. Q.-H.C. thanks Beiyi Zhu for helpful discussions during the early stage of this work. This work is supported in part by the National Key Research and Development Program of China, Grants No. 2017YFA0303002 (Q.-H.C. and J.J.), and No. 2018YFA0209002 (Y.-L.W.), and the National Natural Science Foundation of China Grants No. 11834005, No. 11674285, No. 61771235, and No. 61727805. Z.-L.X. acknowledges support by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering and the National Science Foundation under Grant No. DMR-1901843. F.M.P. and M.V.M. acknowledge support by the Research Foundation – Flanders (FWO). ; | Approved | Most recent IF: 3.836 | ||
| Call Number | UA @ admin @ c:irua:174984 | Serial |
6697 | ||
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| Author | Yagmurcukardes, M. | ||||
| Title | Stable anisotropic single-layer of ReTe₂ : a first principles prediction | Type | A1 Journal article | ||
| Year | 2020 | Publication | Turkish Journal of Physics | Abbreviated Journal | |
| Volume | 44 | Issue | 5 | Pages | 450-457 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | In order to investigate the structural, vibrational, electronic, and mechanical features of single-layer ReTe2 first-principles calculations are performed. Dynamical stability analyses reveal that single-layer ReTe2 crystallize in a distorted phase while its 1H and 1T phases are dynamically unstable. Raman spectrum calculations show that single-layer distorted phase of ReTe2 exhibits 18 Raman peaks similar to those of ReS2 and ReSe2. Electronically, single-layer ReTe2 is shown to be an indirect gap semiconductor with a suitable band gap for optoelectronic applications. In addition, it is found that the formation of Re-units in the crystal induces anisotropic mechanical parameters. The in-plane stiffness and Poisson ratio are shown to be significantly dependent on the lattice orientation. Our findings indicate that single-layer form of ReTe2 can only crystallize in a dynamically stable distorted phase formed by the Re-units. Single-layer of distorted ReTe2 can be a potential in-plane anisotropic material for various nanotechnology applications. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000585330600004 | Publication Date | 2020-09-20 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1300-0101 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | Times cited | Open Access | |||
| Notes | ; Computational resources were provided by the Scientific and Technological Research Council of Turkey (TUBITAK) Turkish Academic Network and Information Center (ULAKBIM), High Performance and Grid Computing Center (TR-Grid e-Infrastructure) and by Flemish Supercomputer Center (VSC). This work was supported by the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship (M.Y.). ; | Approved | Most recent IF: NA | ||
| Call Number | UA @ admin @ c:irua:174296 | Serial |
6698 | ||
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| Author | Kahraman, Z.; Baskurt, M.; Yagmurcukardes, M.; Chaves, A.; Sahin, H. | ||||
| Title | Stable Janus TaSe₂ single-layers via surface functionalization | Type | A1 Journal article | ||
| Year | 2021 | Publication | Applied Surface Science | Abbreviated Journal | Appl Surf Sci |
| Volume | 538 | Issue | Pages | 148064 | |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | First-principles calculations are performed in order to investigate the formation of Janus structures of single layer TaSe2. The structural optimizations and phonon band dispersions reveal that the formation and stability of hydrogenated (HTaSe2), fluorinated (FTaSe2), and the one-side hydrogenated and one-side fluorinated (Janus-HTaSe2F) single-layers are feasible in terms of their phonon band dispersions. It is shown that bare metallic single-layer TaSe2 can be turned into a semiconductor as only one of its surface is functionalized while it remains as a metal via its two surfaces functionalization. In addition, the semiconducting nature of single-layers HTaSe2 and FTaSe2 and the metallic behavior of Janus TaSe2 are found to be robust under applied uniaxal strains. Further analysis on piezoelectric properties of the predicted single-layers reveal the enhanced in-plane and out of-plane piezoelectricity via formed Janus-HTaSe2F. Our study indicates that single-layer TaSe2 is a suitable host material for surface functionalization via fluorination and hydrogenation which exhibit distinctive electronic and vibrational properties. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000595860900001 | Publication Date | 2020-10-16 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0169-4332 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.387 | Times cited | Open Access | Not_Open_Access | |
| Notes | ; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid eInfrastructure). HS acknowledges support from Turkiye Bilimler Akademisi -Turkish Academy of Sciences under the GEBIP program. This work was supported by the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship (M.Y.). ; | Approved | Most recent IF: 3.387 | ||
| Call Number | UA @ admin @ c:irua:174964 | Serial |
6699 | ||
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| Author | Pandey, T.; Covaci, L.; Peeters, F.M. | ||||
| Title | Tuning flexoelectricty and electronic properties of zig-zag graphene nanoribbons by functionalization | Type | A1 Journal article | ||
| Year | 2021 | Publication | Carbon | Abbreviated Journal | Carbon |
| Volume | 171 | Issue | Pages | 551-559 | |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) | ||||
| Abstract | The flexoelectric and electronic properties of zig-zag graphene nanoribbons are explored under mechanical bending using state of the art first principles calculations. A linear dependence of the bending induced out of plane polarization on the applied strain gradient is found. The inferior flexoelectric properties of graphene nanoribbons can be improved by more than two orders of magnitude by hydrogen and fluorine functionalization (CH and CF nanoribbons). A large out of plane flexoelectric effect is predicted for CF nanoribbons. The origin of this enhancement lies in the electro-negativity difference between carbon and fluorine atoms, which breaks the out of plane charge symmetry even for a small strain gradient. The flexoelectric effect can be further improved by co-functionalization with hydrogen and fluorine (CHF Janus-type nanoribbon), where a spontaneous out of plane dipole moment is formed even for flat nanoribbons. We also find that bending can control the charge localization of valence band maxima and therefore enables the tuning of the hole effective masses and band gaps. These results present an important advance towards the understanding of flexoelectric and electronic properties of hydrogen and fluorine functionalized graphene nanoribbons, which can have important implications for flexible electronic applications. (C) 2020 Elsevier Ltd. All rights reserved. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000598371500058 | Publication Date | 2020-09-17 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0008-6223 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 6.337 | Times cited | 11 | Open Access | OpenAccess |
| Notes | ; 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 Flemish Science Foundation (FWO-VI). T. P. is supported by a postdoctoral research fellowship from BOF-UAntwerpen. ; | Approved | Most recent IF: 6.337 | ||
| Call Number | UA @ admin @ c:irua:175014 | Serial |
6700 | ||
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| Author | Sabzalipour, A.; Mir, M.; Zarenia, M.; Partoens, B. | ||||
| Title | Two distinctive regimes in the charge transport of a magnetic topological ultra thin film | Type | A1 Journal article | ||
| Year | 2020 | Publication | New Journal Of Physics | Abbreviated Journal | New J Phys |
| Volume | 22 | Issue | 12 | Pages | 123004 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| Abstract | The effect of the magnetic impurities on the charge transport in a magnetic topological ultra-thin film (MTF) is analytically investigated by applying the semi-classical Boltzmann framework through a modified relaxation-time approximation. Our results for the relaxation time of electrons as well as the charge conductivity of the system exhibit two distinct regimes of transport. We show that the generated charge current in a MTF is always dissipative and anisotropic when both conduction bands are involved in the charge transport. The magnetic impurities induce a chirality selection rule for the transitions of electrons which can be altered by changing the orientation of the magnetic impurities. On the other hand, when a single conduction band participates in the charge transport, the resistivity is isotropic and can be entirely suppressed due to the corresponding chirality selection rule. Our findings propose a method to determine an onset thickness at which a crossover from a three-dimensional magnetic topological insulator to a (two-dimensional) MTF occurs. | ||||
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| Publisher | Place of Publication | Editor | |||
| Language | Wos | 000596436300001 | Publication Date | 2020-11-11 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 1367-2630 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.3 | Times cited | 2 | Open Access | |
| Notes | ; MZ acknowledges support from the U.S. Department of Energy (Office of Science) under Grant No. DE-FG02- 05ER46203. ; | Approved | Most recent IF: 3.3; 2020 IF: 3.786 | ||
| Call Number | UA @ admin @ c:irua:174387 | Serial |
6701 | ||
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