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Author Saniz, R.; Partoens, B.; Peeters, F.M.
Title Green function approach to superconductivity in nanowires Type A1 Journal article
Year 2012 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 85 Issue 14 Pages (up) 144504-144504,7
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Superconductivity in nanowires made of weak coupling superconductor materials is investigated using a Green function approach. We show that these are multigap systems in which the ratio Delta(T)/k(B)T(c) is to a large extent similar to what is observed in some high-T-c two-gap systems, such as MgB2 and some of the Fe-based superconductors. On the other hand, because of confinement, the superfluid density has a temperature behavior of the form n(s)(T) = 1 – (T/T-c)(3) near T-c, thus deviating from the BCS behavior for bulk superconductors.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000302290700006 Publication Date 2012-04-03
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 1 Open Access
Notes ; This work was supported by FWO-Vl and the Belgian Science Policy (IAP). ; Approved Most recent IF: 3.836; 2012 IF: 3.767
Call Number UA @ lucian @ c:irua:97764 Serial 1381
Permanent link to this record
 
 
Author Bekaert, J.; Vercauteren, S.; Aperis, A.; Komendová, L.; Prozorov, R.; Partoens, B.; Milošević, M.V.
Title Anisotropic type-I superconductivity and anomalous superfluid density in OsB2 Type A1 Journal article
Year 2016 Publication Physical review B Abbreviated Journal Phys Rev B
Volume 94 Issue 94 Pages (up) 144506
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We present a microscopic study of superconductivity in OsB2 , and discuss the origin and characteristic length

scales of the superconducting state. From first-principles we show that OsB2 is characterized by three different

Fermi sheets, and we prove that this fermiology complies with recent quantum-oscillation experiments. Using the

found microscopic properties, and experimental data from the literature, we employ Ginzburg-Landau relations

to reveal that OsB2 is a distinctly type-I superconductor with a very low Ginzburg-Landau parameter κ—a rare

property among compound materials. We show that the found coherence length and penetration depth corroborate

the measured thermodynamic critical field. Moreover, our calculation of the superconducting gap structure using

anisotropic Eliashberg theory and ab initio calculated electron-phonon interaction as input reveals a single but

anisotropic gap. The calculated gap spectrum is shown to give an excellent account for the unconventional

behavior of the superfluid density of OsB2 measured in experiments as a function of temperature. This reveals

that gap anisotropy can explain such behavior, observed in several compounds, which was previously attributed

solely to a two-gap nature of superconductivity.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000385622500009 Publication Date 2016-10-12
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 2469-9950 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 19 Open Access
Notes Fonds Wetenschappelijk Onderzoek; European Cooperation in Science and Technology, MP1201 ; Vetenskapsrådet; Approved Most recent IF: 3.836
Call Number CMT @ cmt @ c:irua:139020 Serial 4338
Permanent link to this record
 
 
Author Xu, B.; Milošević, M.V.; Peeters, F.M.
Title Magnetic properties of vortex states in spherical superconductors Type A1 Journal article
Year 2008 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 77 Issue 14 Pages (up) 144509,1-9
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000255457300077 Publication Date 2008-04-07
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 36 Open Access
Notes Approved Most recent IF: 3.836; 2008 IF: 3.322
Call Number UA @ lucian @ c:irua:68845 Serial 1888
Permanent link to this record
 
 
Author Clem, J.R.; Mawatari, Y.; Berdiyorov, G.R.; Peeters, F.M.
Title Predicted field-dependent increase of critical currents in asymmetric superconducting nanocircuits Type A1 Journal article
Year 2012 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 85 Issue 14 Pages (up) 144511-144511,16
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The critical current of a thin superconducting strip of width W much larger than the Ginzburg-Landau coherence length xi but much smaller than the Pearl length Lambda = 2 lambda(2)/d is maximized when the strip is straight with defect-free edges. When a perpendicular magnetic field is applied to a long straight strip, the critical current initially decreases linearly with H but then decreases more slowly with H when vortices or antivortices are forced into the strip. However, in a superconducting strip containing sharp 90 degrees or 180 degrees turns, the zero-field critical current at H = 0 is reduced because vortices or antivortices are preferentially nucleated at the inner corners of the turns, where current crowding occurs. Using both analytic London-model calculations and time-dependent Ginzburg-Landau simulations, we predict that in such asymmetric strips the resulting critical current can be increased by applying a perpendicular magnetic field that induces a current-density contribution opposing the applied current density at the inner corners. This effect should apply to all turns that bend in the same direction.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000302611100004 Publication Date 2012-04-10
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 40 Open Access
Notes ; This research, supported in part by the US Department of Energy, Office of Basic Energy Science, Division of Materials Sciences and Engineering, was performed in part at the Ames Laboratory, which is operated for the US Department of Energy by Iowa State University under Contract No. DE-AC02-07CH11358. This work also was supported in part by the Flemish Science Foundation (FWO-Vlaanderen) and the Belgian Science Policy (IAP). G.R.B. acknowledges individual support from FWO-Vlaanderen. ; Approved Most recent IF: 3.836; 2012 IF: 3.767
Call Number UA @ lucian @ c:irua:98263 Serial 2695
Permanent link to this record
 
 
Author Lin, N.S.; Heitmann, T.W.; Yu, K.; Plourde, B.L.T.; Misko, V.R.
Title Rectification of vortex motion in a circular ratchet channel Type A1 Journal article
Year 2011 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 84 Issue 14 Pages (up) 144511-144511,12
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We study the dynamics of vortices in an asymmetric (i.e., consisting of triangular cells) ring channel driven by an external ac current I in a Corbino setup. The asymmetric potential rectifies the motion of vortices and induces a net vortex flow without any unbiased external drive, i.e., the ratchet effect. We show that the net flow of vortices strongly depends on vortex density and frequency of the driving current. Depending on the density, we distinguish a single-vortex rectification regime (for low density, when each vortex is rectified individually) determined by the potential-energy landscape inside each cell of the channel (i.e., hard and easy directions) and multi-vortex, or collective, rectification (high-density case) when the inter-vortex interaction becomes important. We analyze the average angular velocity ω of vortices as a function of I and study commensurability effects between the numbers of vortices and cells in the channel and the role of frequency of the applied ac current. We have shown that the commensurability effect results in a stepwise ω-I curve. Besides the integer steps, i.e., the large steps found in the single-vortex case, we also found fractional steps corresponding to fractional ratios between the numbers of vortices and triangular cells. We have performed preliminary measurements on a device containing a single weak-pinning circular ratchet channel in a Corbino geometry and observed a substantial asymmetric vortex response.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000295795500010 Publication Date 2011-10-07
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 27 Open Access
Notes ; We thank Peter Kes and Marcel Hesselberth for providing the superconducting films from which the Corbino ratchet sample was fabricated. This work was supported by the “Odysseus” Program of the Flemish Government and the Flemish Science Foundation (FWO-Vl), the Interuniversity Attraction Poles (IAP) Programme-Belgian State-Belgian Science Policy, and the FWO-Vl (Belgium). T. W. H., K.Y., and B. L. T. P acknowledge support from the National Science Foundation under Grant DMR-0547147 as well as the use of the Cornell NanoScale Facility, a member of the National Nanotechnology Infrastructure Network, which is supported by the National Science Foundation (Grant ECS-0335765). ; Approved Most recent IF: 3.836; 2011 IF: 3.691
Call Number UA @ lucian @ c:irua:92809 Serial 2848
Permanent link to this record
 
 
Author Yampolskii, S.V.; Baelus, B.J.; Peeters, F.M.; Kolá·ek, J.
Title Vortex charge in mesoscopic superconductors Type A1 Journal article
Year 2001 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 64 Issue Pages (up) 144511
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000171530000084 Publication Date 2002-07-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0163-1829;1095-3795; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 14 Open Access
Notes Approved Most recent IF: 3.836; 2001 IF: NA
Call Number UA @ lucian @ c:irua:37282 Serial 3861
Permanent link to this record
 
 
Author Berdiyorov, G.R.; Milošević, M.V.; Peeters, F.M.
Title Vortices induced in a superconducting loop by asymmetric kinetic inductance and their detection in transport measurements Type A1 Journal article
Year 2010 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 81 Issue 14 Pages (up) 144511,1-144511,5
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Using time-dependent Ginzburg-Landau theory, we study the dynamic properties of a rectangular superconducting loop, which are found to depend on the position of the current leads. For asymmetric positioning of the leads, different kinetic inductance of the two paths for injected electric current leads to different critical conditions in the two branches. System self-regulates by allowing vortex entry, as vortex currents bring equilibration between the two current flows and the conventional resistive state can be realized. We also demonstrate that individual vortex entry in the loop can be detected by measuring the voltage between normal-metal leads, for applied currents comparable in magnitude to the screening currents.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000277210200107 Publication Date 2010-04-21
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 18 Open Access
Notes ; This work was supported by the Flemish Science Foundation (FWO-Vl), the Belgian Science Policy (IAP), the ESF-NES program, and the ESF-AQDJJ network. G.R.B. acknowledges support from FWO-Vlaanderen. The authors thank S. Michotte for useful discussions. ; Approved Most recent IF: 3.836; 2010 IF: 3.774
Call Number UA @ lucian @ c:irua:82804 Serial 3901
Permanent link to this record
 
 
Author Vagov, A.; Shanenko, A.A.; Milošević, M.V.; Axt, V.M.; Peeters, F.M.
Title Two-band superconductors : extended Ginzburg-Landau formalism by a systematic expansion in small deviation from the critical temperature Type A1 Journal article
Year 2012 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 86 Issue 14 Pages (up) 144514
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract We derive the extended Ginzburg-Landau (GL) formalism for a clean s-wave two-band superconductor by employing a systematic expansion of the free-energy functional and the corresponding matrix gap equation in powers of the small deviation from the critical temperature tau = 1 – T/T-c. The two lowest orders of this expansion produce the equation for T-c and the standard GL theory. It is shown that in agreement with previous studies, this two-band GL theory maps onto the single-band GL model and thus fails to describe the difference in the spatial profiles of the two-band condensates. We prove that this difference appears already in the leading correction to the standard GL theory, which constitutes the extended GL formalism. We derive linear differential equations that determine the leading corrections to the band order parameters and magnetic field, discuss the validity of these equations, and consider examples of an important interplay between the band condensates. Finally, we present numerical results for the thermodynamic critical magnetic field and temperature-dependent band gaps for recent materials of interest, which are in very good agreement with those obtained from the full BCS approach in a wide temperature range. To this end, we emphasize the advantages of our extended GL theory in comparison with the often used two-component GL-like model based on an unreconstructed two-band generalization of the Gor'kov derivation.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000309776800001 Publication Date 2012-10-12
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 44 Open Access
Notes ; This work was supported by the Flemish Science Foundation (FWO-Vl). Authors are indebted to Y. Singh and R. Prozorov for discussions and for providing recent experimental data. A. V. is grateful to W. Pesch for stimulating discussions and critical comments on this work. ; Approved Most recent IF: 3.836; 2012 IF: 3.767
Call Number UA @ lucian @ c:irua:101798 Serial 3769
Permanent link to this record
 
 
Author Lipavsky, P.; Elmurodov, A.; Lin, P.-J.; Matlock, P.; Berdiyorov, G.R.
Title Effect of normal current corrections on the vortex dynamics in type-II superconductors Type A1 Journal article
Year 2012 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 86 Issue 14 Pages (up) 144516-144518
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Within the time-dependent Ginzburg-Landau theory we discuss the effect of nonmagnetic interactions between the normal current and supercurrent in the presence of electric and magnetic fields. The correction due to the current-current interactions is shown to have a transient character so that it contributes only when a system evolves. Numerical studies for thin current-carrying superconducting strips with no magnetic feedback show that the effect of the normal current corrections is more pronounced in the resistive state where fast-moving kinematic vortices are formed. Simulations also reveal that the largest contribution due to current-current interactions appears near the sample edges, where the vortices reach their maximal velocity.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000309809700007 Publication Date 2012-10-15
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 4 Open Access
Notes ; The authors are grateful to Alex Gurevich and Tom Lemberger who brought the longitudinal f-sum rule to our attention. This work was supported by Grants GACR P204/10/0687 and P204/11/0015. We also acknowledge the support from the Flemish Science Foundation (FWO-Vl) and the Belgian Science Policy (IAP). G.R.B. acknowledges individual support from FWO-Vl. P.-J.L. acknowledges support from Old Dominion University. P.M. acknowledges support through UA research index SR-614-1203. ; Approved Most recent IF: 3.836; 2012 IF: 3.767
Call Number UA @ lucian @ c:irua:102168 Serial 827
Permanent link to this record
 
 
Author Baelus, B.J.; Peeters, F.M.; Schweigert, V.A.
Title Saddle point states and energy barriers for vortex entrance and exit in superconducting disks and rings Type A1 Journal article
Year 2001 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 63 Issue Pages (up) 144517
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000168059800097 Publication Date 2002-07-27
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0163-1829;1095-3795; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 86 Open Access
Notes Approved Most recent IF: 3.836; 2001 IF: NA
Call Number UA @ lucian @ c:irua:37294 Serial 2938
Permanent link to this record
 
 
Author Conti, S.; Perali, A.; Peeters, F.M.; Neilson, D.
Title Multicomponent screening and superfluidity in gapped electron-hole double bilayer graphene with realistic bands Type A1 Journal article
Year 2019 Publication Physical review B Abbreviated Journal Phys Rev B
Volume 99 Issue 14 Pages (up) 144517
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Superfluidity has recently been reported in double electron-hole bilayer graphene. The multiband nature of the bilayers is important because of the very small band gaps between conduction and valence bands. The long-range nature of the superfluid pairing interaction means that screening must be fully taken into account. We have carried out a systematic mean-field investigation that includes (i) contributions to screening from both intraband and interband excitations, (ii) the low-energy band structure of bilayer graphene with its small band gap and flattened Mexican-hat-like low-energy bands, (iii) the large density of states at the bottom of the bands, (iv) electron-hole pairing in the multibands, and (v) electron-hole pair transfers between the conduction and valence band condensates. We find that the superfluidity strongly modifies the intraband contributions to the screening, but that the interband contributions are unaffected. Unexpectedly, a net effect of the screening is to suppress Josephson-like pair transfers and to confine the superfluid pairing entirely to the conduction-band condensate even for very small band gaps, making the system behave similarly to a one-band superfluid.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000465160000004 Publication Date 2019-04-18
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 15 Open Access
Notes ; This work was partially supported by the Fonds Wetenschappelijk Onderzoek (FWO-Vl) and the Methusalem Foundation. We thank Mohammad Zarenia and Alfredo VargasParedes for useful discussions. ; Approved Most recent IF: 3.836
Call Number UA @ admin @ c:irua:159332 Serial 5221
Permanent link to this record
 
 
Author Cabral, L.R.E.; Baelus, B.J.; Peeters, F.M.
Title From vortex molecules to the Abrikosov lattice in thin mesoscopic superconducting disks Type A1 Journal article
Year 2004 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B
Volume 70 Issue Pages (up) 144523,1-16
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication Lancaster, Pa Editor
Language Wos 000224855600084 Publication Date 2004-10-30
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 3.836 Times cited 71 Open Access
Notes Approved Most recent IF: 3.836; 2004 IF: 3.075
Call Number UA @ lucian @ c:irua:69392 Serial 1291
Permanent link to this record
 
 
Author Baskurt, M.; Eren, I.; Yagmurcukardes, M.; Sahin, H.
Title Vanadium dopant- and strain-dependent magnetic properties of single-layer VI₃ Type A1 Journal article
Year 2020 Publication Applied Surface Science Abbreviated Journal Appl Surf Sci
Volume 508 Issue Pages (up) 144937-6
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Motivated by the recent synthesis of two-dimensional VI3 [Kong et al. Adv. Mater. 31, 1808074 (2019)], we investigate the effect of V doping on the magnetic and electronic properties of monolayer VI3 by means of first-principles calculations. The dynamically stable semiconducting ferromagnetic (FM) and antiferromagnetic (AFM) phases of monolayer VI3 are found to display distinctive vibrational features that the magnetic state can be distinguished by Raman spectroscopy. In order to clarify the effect of experimentally observed excessive V atoms, the magnetic and electronic properties of the V-doped VI3 structures are analyzed. Our findings indicate that partially doped VI3 structures display FM ground state while the fully-doped structure exhibits AFM ground state. The fully-doped monolayer VI3 is found to be a semiconductor with a relatively larger band gap than its pristine structure. In addition, strain-dependent electronic and magnetic properties of fully- and partially-doped VI3 structures reveal that pristine monolayer displays a FM-to-AFM phase transition with robust semiconducting nature for 5% of compressive strain, while fully-doped monolayer VI3 structure possesses AFM-to-FM semiconducting transition at tensile strains larger than 4%. In contrast, the partially-doped VI3 monolayers are found to display robust FM ground state under biaxial strain. Its dopant and strain tunable electronic and magnetic nature makes monolayer VI3 a promising material for applications in nanoscale spintronic devices.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000516818700040 Publication Date 2019-12-24
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 10 Open Access
Notes ; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. Acknowledges financial support from the TUBITAK under the project number 117F095. H.S. acknowledges support from Turkish Academy of Sciences under the GEBIP program. This work is supported by the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship (M.Y.). ; Approved Most recent IF: 6.7; 2020 IF: 3.387
Call Number UA @ admin @ c:irua:168595 Serial 6652
Permanent link to this record
 
 
Author Vishwakarma, M.; Agrawal, K.; Hadermann, J.; Mehta, B.R.
Title Investigating the effect of sulphurization on volatility of compositions in Cu-poor and Sn-rich CZTS thin films Type A1 Journal article
Year 2020 Publication Applied Surface Science Abbreviated Journal Appl Surf Sci
Volume 507 Issue Pages (up) 145043
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract In the present work, the Cu-poor and Sn-rich CZTS thin films were prepared in order to study the volatility of Sn with respect to other components. Thin film compositions were kept intentionally Sn-rich to understand the behaviour of loss and segregation of Sn during sulphurization. The homogeneous composition distribution in precursor thin films turns heterogeneous with a change in morphology after sulphurization. The inability of identifying nanoscale secondary phases in CZTS thin film by conventional analytical techniques such as XRD and Raman, can be fulfilled by employing HAADF-STEM analysis. XPS and HAADF-STEM analyses provide the quantification of nanoscale secondary phases across the thin film and surface, respectively. The volatility of Sn was revealed in the form of segregation in the middle layer of CZTS cross-sectional lamella rather than loss to annealing atmosphere. It was observed that among the cations of CZTS, Sn segregates more than Cu, while Zn segregates least. The nanoscale spurious phases were observed to vary across different regions in the sulphurized CZTS sample. The reactive annealing lead to grain growth and formation of grain boundary features in the CZTS thin films, where annealing significantly modifies the potential difference and band bending at grain boundaries with respect to intra-grains.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000520021200053 Publication Date 2019-12-13
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 6.7 Times cited 4 Open Access OpenAccess
Notes ; Authors acknowledges support provided by DST, India in the forms of InSOL project. We also acknowledge Dr. Indrani Mishra for XPS measurements and DST-FIST Raman facility for Raman measurements. Manoj Vishwakarma acknowledges IIT Delhi, New Delhi, India for MHRD fellowship. Prof. B.R. Mehta acknowledges the support of the Schlumberger chair professorship. ; Approved Most recent IF: 6.7; 2020 IF: 3.387
Call Number UA @ admin @ c:irua:168603 Serial 6552
Permanent link to this record
 
 
Author Zhang, K.; Wang, J.; Ninakanti, R.; Verbruggen, S.W.
Title Solvothermal synthesis of mesoporous TiO2 with tunable surface area, crystal size and surface hydroxylation for efficient photocatalytic acetaldehyde degradation Type A1 Journal article
Year 2023 Publication Chemical engineering journal Abbreviated Journal
Volume 474 Issue Pages (up) 145188-14
Keywords A1 Journal article; Engineering sciences. Technology; Laboratory of adsorption and catalysis (LADCA)
Abstract Photocatalytic acetaldehyde degradation exhibits satisfactory performance only at relatively low acetaldehyde flow rates, predominately below 10 × 10-3 mL/min, leaving ample room for improvement. Therefore, it is necessary to prepare more efficient photocatalysts for acetaldehyde degradation. Moreover, the impact of the interaction strength between the titania surface and surface water on the photocatalytic acetaldehyde efficiency is poorly understood. To address these issues, in this work a series of (0 0 1)-faceted anatase titania samples with various surface properties and structures were synthesized via a solvothermal method and tested at high acetaldehyde flow rates under UV light irradiation. With increasing solvothermal time, the pore volume, surface area, and the abundance of surface OH groups all increased, while the crystallite size decreased. These were all identified to be beneficial to promote the degradation performance. When the solvothermal temperature was 180 ℃ and the reaction time was 5 h, the prepared sample displayed the most efficient performance at 19.25× 10-3 mL/min of acetaldehyde (conversion of (74 ± 1)% versus (29 ± 1)% for P25), and achieved a 100 % conversion at 16 × 10-3 mL/min. A weaker interaction strength between surface water and the titania surface was found to improve the acetaldehyde adsorption capacity, thereby promoting the acetaldehyde degradation efficiency. The stability of the best performing sample was tested over 48 h, demonstrating a highly stable performance with no signs of deactivation. Even at a relative humidity of 30 %, the acetaldehyde conversion retains 82% of its efficiency in a dry atmosphere, highlighting its potential in practical applications.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001144928800001 Publication Date 2023-08-05
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1385-8947; 1873-3212 ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 15.1 Times cited Open Access Not_Open_Access: Available from 06.02.2024
Notes Approved Most recent IF: 15.1; 2023 IF: 6.216
Call Number UA @ admin @ c:irua:198652 Serial 8933
Permanent link to this record
 
 
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 (up) 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.
Address
Corporate Author Thesis
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 Gonzalez-Garcia, A.; Lopez-Perez, W.; Gonzalez-Hernandez, R.; Rivera-Julio, J.; Espejo, C.; Milošević, M.V.; Peeters, F.M.
Title Two-dimensional hydrogenated buckled gallium arsenide: an ab initio study Type A1 Journal article
Year 2020 Publication Journal Of Physics-Condensed Matter Abbreviated Journal J Phys-Condens Mat
Volume 32 Issue 14 Pages (up) 145502
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract First-principles calculations have been carried out to investigate the stability, structural and electronic properties of two-dimensional (2D) hydrogenated GaAs with three possible geometries: chair, zigzag-line and boat configurations. The effect of van der Waals interactions on 2D H-GaAs systems has also been studied. These configurations were found to be energetic and dynamic stable, as well as having a semiconducting character. Although 2D GaAs adsorbed with H tends to form a zigzag-line configuration, the energy differences between chair, zigzag-line and boat are very small which implies the metastability of the system. Chair and boat configurations display a – direct bandgap nature, while pristine 2D-GaAs and zigzag-line are indirect semiconductors. The bandgap sizes of all configurations are also hydrogen dependent, and wider than that of pristine 2D-GaAs with both PBE and HSE functionals. Even though DFT-vdW interactions increase the adsorption energies and reduce the equilibrium distances of H-GaAs systems, it presents, qualitatively, the same physical results on the stability and electronic properties of our studied systems with PBE functional. According to our results, 2D buckled gallium arsenide is a good candidate to be synthesized by hydrogen surface passivation as its group III-V partners 2D buckled gallium nitride and boron nitride. The hydrogenation of 2D-GaAs tunes the bandgap of pristine 2D-GaAs, which makes it a potential candidate for optoelectronic applications in the blue and violet ranges of the visible electromagnetic spectrum.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000507894400001 Publication Date 2019-12-11
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0953-8984 ISBN Additional Links UA library record; WoS full record
Impact Factor 2.7 Times cited 2 Open Access
Notes ; This work has been carried out by the financial support of Universidad del Norte and Colciencias (Administrative Department of Science, Technology and Research of Colombia) under Convocatoria 712-Convocatoria para proyectos de investigacion en Ciencias Basicas, ano 2015, Cod: 121571250192, Contrato 110-216. The authors gratefully acknowledge the support from the High Performance Computing core facility CalcUA and the TOPBOF project at the University of Antwerp, Belgium; and the computing time granted on the supercomputer Mogon at Johannes Gutenberg University Mainz (hpc.uni-mainz.de). ; Approved Most recent IF: 2.7; 2020 IF: 2.649
Call Number UA @ admin @ c:irua:165644 Serial 6330
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Author González-García, A.; López-Pérez, W.; González-Hernández, R.; Bacaksiz, C.; Šabani, D.; Milošević, M.V.; Peeters, F.M.
Title Transition-metal adatoms on 2D-GaAs: a route to chiral magnetic 2D materials by design Type A1 Journal article
Year 2021 Publication Journal Of Physics-Condensed Matter Abbreviated Journal J Phys-Condens Mat
Volume 33 Issue 14 Pages (up) 145803
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract Using relativistic density-functional calculations, we examine the magneto-crystalline anisotropy and exchange properties of transition-metal atoms adsorbed on 2D-GaAs. We show that single Mn and Mo atom (Co and Os) strongly bind on 2D-GaAs, and induce local out-of-plane (in-plane) magnetic anisotropy. When a pair of TM atoms is adsorbed on 2D-GaAs in a close range from each other, magnetisation properties change (become tunable) with respect to concentrations and ordering of the adatoms. In all cases, we reveal presence of strong Dzyaloshinskii–Moriya interaction. These results indicate novel pathways towards two-dimensional chiral magnetic materials by design, tailored for desired applications in magneto-electronics.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000626453600001 Publication Date 2021-04-07
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0953-8984 ISBN Additional Links UA library record; WoS full record
Impact Factor 2.649 Times cited 1 Open Access OpenAccess
Notes Approved Most recent IF: 2.649
Call Number CMT @ cmt @c:irua:177483 Serial 6755
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Author Van Dijck, J.G.; Mampuys, P.; Ching, H.Y.V.; Krishnan, D.; Baert, K.; Hauffman, T.; Verbeeck, J.; Van Doorslaer, S.; Maes, B.U.W.; Dorbec, M.; Buekenhoudt, A.; Meynen, V.
Title Synthesis – properties correlation and the unexpected role of the titania support on the Grignard surface modification Type A1 Journal article
Year 2020 Publication Applied Surface Science Abbreviated Journal Appl Surf Sci
Volume 527 Issue Pages (up) 146851-17
Keywords A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA); Organic synthesis (ORSY); Applied Electrochemistry & Catalysis (ELCAT)
Abstract While the impact of reaction conditions on surface modification with Grignard reactants has been studied for silica supports, such information is absent for metal oxides like titania. Differences between modified titania and silica are observed, making it paramount to explore the reaction mechanism. A detailed study on the impact of the reaction conditions is reported, with a focus on the chain length of the alkyl Grignard reactant, its concentration, the reaction time and temperature, and the type of titania support. While the increase in the chain length reduces the amount of organic groups on the surface, the concentration, time and temperature show little/no influence on the modification degree. However, the type of titania support used and the percentage of amorphous phase present has a significant impact on the amount of grafted groups. Even though the temperature and concentration show no clear impact on the modification degree, they can cause changes in the surface hydroxyl population, which are thus not linked to the modification degree. Furthermore, the titania support is reduced during functionalization. This reduction dependents on the reaction temperature, the titania support and the chain length of the Grignard reactant. Similarly, this reduction is not linked to the modification degree.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000564205300003 Publication Date 2020-06-03
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 5 Open Access OpenAccess
Notes ; The FWO (Fonds Wetenschappelijk Onderzoek) is gratefully acknowledged for the VITO-FWO grant of fellow Jeroen G. Van Dijck (11W9416N) and the financial support granted in project GO12712N. The E.U. is acknowledged for H.Y. Vincent Ching's H2020-MSCA-IF (grant number 792946, iSPY). Dileep Krishnan and Johan Verbeeck acknowledge funding from GOA project “solarpaint” of the University of Antwerp. ; Approved Most recent IF: 6.7; 2020 IF: 3.387
Call Number UA @ admin @ c:irua:169722 Serial 6712
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Author Vingerhoets, R.; Brienza, C.; Sigurnjak, I.; Buysse, J.; Vlaeminck, S.E.; Spiller, M.; Meers, E.
Title Ammonia stripping and scrubbing followed by nitrification and denitrification saves costs for manure treatment based on a calibrated model approach Type A1 Journal article
Year 2023 Publication Chemical engineering journal Abbreviated Journal
Volume 477 Issue Pages (up) 146984-14
Keywords A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL)
Abstract Resource-efficient nitrogen management is of high environmental and economic interest, and manure represents the major nutrient flow in livestock-intensive regions. Ammonia stripping/scrubbing (SS) is an appealing nitrogen recovery route from manure, yet its real-life implementation has been limited thus far. In nutrient surplus regions like Flanders, treatment of the liquid fraction (LF) of (co–)digested manure typically consists of nitrification/denitrification (NDN) removing most N as nitrogen gas. Integrating SS before NDN in existing plants would expand treatment capacity and recover N while maintaining low N effluent values, yet cost estimations of this novel approach after process optimisation are not yet available. A programming model was developed and calibrated to minimise the treatment costs of this approach and find the balance between N recovery versus N removal. Four crucial operational parameters (CO2 stripping time, NH3 stripping time, temperature and NaOH addition) were optimised for 18 scenarios which were different in terms of technical set-up, influent characteristics and scrubber acid. The model shows that SS before NDN can decrease the costs by 1 to 56% under optimal conditions compared to treatment with NDN only, with 1 to 8% reduction for the LF of manure (22–29% recovered of N treated), and 11 to 56% reduction for the LF of co-digested manure (42–67% recovered of N treated), primarily dependent on resource pricing. This study shows the power of modelling for minimum-cost design and operation of manure treatment yielding savings while producing useful N recovery products with SS followed by NDN.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001108935900001 Publication Date 2023-10-28
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1385-8947; 1873-3212 ISBN Additional Links UA library record; WoS full record
Impact Factor 15.1 Times cited Open Access
Notes Approved Most recent IF: 15.1; 2023 IF: 6.216
Call Number UA @ admin @ c:irua:200649 Serial 9003
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Author Grigorieva, I.V.; Escoffier, W.; Misko, V.R.; Baelus, B.J.; Peeters, F.; Vinnikov, L.Y.; Dubonos, S.V.
Title Pinning-induced formation of vortex clusters and giant vortices in mesoscopic superconducting disks Type A1 Journal article
Year 2007 Publication Physical review letters Abbreviated Journal Phys Rev Lett
Volume 99 Issue 14 Pages (up) 147003,1-4
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos 000249974000059 Publication Date 2007-10-03
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0031-9007;1079-7114; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 8.462 Times cited 75 Open Access
Notes Approved Most recent IF: 8.462; 2007 IF: 6.944
Call Number UA @ lucian @ c:irua:66681 Serial 2625
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Author Misko, V.R.; Fomin, V.M.; Devreese, J.T.; Moshchalkov, V.V.
Title Stable vortex-antivortex molecules in mesoscopic superconducting triangles Type A1 Journal article
Year 2003 Publication Physical Review Letters Abbreviated Journal Phys Rev Lett
Volume 90 Issue Pages (up) 147003,1-4
Keywords A1 Journal article; Electron Microscopy for Materials Science (EMAT);
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos 000182320100043 Publication Date 2003-04-12
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0031-9007;1079-7114; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 8.462 Times cited 103 Open Access
Notes Approved Most recent IF: 8.462; 2003 IF: 7.035
Call Number UA @ lucian @ c:irua:44281 Serial 3146
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Author Milošević, M.V.; Berdiyorov, G.R.; Peeters, F.M.
Title Mesoscopic field and current compensator based on a hybrid superconductor-ferromagnet structure Type A1 Journal article
Year 2005 Publication Physical review letters Abbreviated Journal Phys Rev Lett
Volume 95 Issue Pages (up) 147004,1-4
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract
Address
Corporate Author Thesis
Publisher Place of Publication New York, N.Y. Editor
Language Wos 000232229800059 Publication Date 2005-09-30
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 0031-9007;1079-7114; ISBN Additional Links UA library record; WoS full record; WoS citing articles
Impact Factor 8.462 Times cited 44 Open Access
Notes Approved Most recent IF: 8.462; 2005 IF: 7.489
Call Number UA @ lucian @ c:irua:57244 Serial 1999
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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 (up) 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.
Address
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 (up) 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.
Address
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
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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 (up) 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.
Address
Corporate Author Thesis
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 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 (up) 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 Volykhov, A.A.; Frolov, A.S.; Neudachina, V.S.; Vladimirova, N.V.; Gerber, E.; Callaert, C.; Hadermann, J.; Khmelevsky, N.O.; Knop-Gericke, A.; Sanchez-Barriga, J.; Yashina, L.V.
Title Impact of ordering on the reactivity of mixed crystals of topological insulators with anion substitution: Bi₂SeTe₂ and Sb₂SeTe₂ Type A1 Journal article
Year 2021 Publication Applied Surface Science Abbreviated Journal Appl Surf Sci
Volume 541 Issue Pages (up) 148490
Keywords A1 Journal article; Electron microscopy for materials research (EMAT)
Abstract Three-dimensional topological insulators are exotic materials with unique properties. Tetradymite type binary chalcogenides of bismuth and antimony, as well as their mixed crystals, belong to prototypical TIs. Potential device applications of these materials require in-depth knowledge of their stability in the ambient atmosphere and other media maintained during their processing. Here we investigated the reactivity of mixed crystals with anion substitution, Bi-2(Se1-xTex)(3) and Sb2(Se1-xTex)(3), towards molecular oxygen using both in situ and ex situ X-ray photoelectron spectroscopy. The results indicate that, in contrast to cation substitution, partial substitution of tellurium by selenium atoms leads to anomalously high surface reactivity, which even exceeds that of the most reactive binary constituent. We attribute this effect to anion ordering that essentially modifies the bond geometry, especially the respective bond angles as modeled by DFT.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000608492900003 Publication Date 2020-11-18
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 Approved Most recent IF: 3.387
Call Number UA @ admin @ c:irua:176067 Serial 6728
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Author Wang, K.; Ceulemans, S.; Zhang, H.; Tsonev, I.; Zhang, Y.; Long, Y.; Fang, M.; Li, X.; Yan, J.; Bogaerts, A.
Title Inhibiting recombination to improve the performance of plasma-based CO2 conversion Type A1 Journal Article
Year 2024 Publication Chemical Engineering Journal Abbreviated Journal Chemical Engineering Journal
Volume 481 Issue Pages (up) 148684
Keywords A1 Journal Article; Plasma-based CO2 splitting Recombination reactions In-situ gas sampling Fluid dynamics modeling Kinetics modeling Afterglow quenching; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
Abstract Warm plasma offers a promising route for CO2 splitting into valuable CO, yet recombination reactions of CO with oxygen, forming again CO2, have recently emerged as critical limitation. This study combines experiments and fluid dynamics + chemical kinetics modelling to comprehensively analyse the recombination reactions upon CO2 splitting in an atmospheric plasmatron. We introduce an innovative in-situ gas sampling technique, enabling 2D spatial mapping of gas product compositions and temperatures, experimentally confirming for the first time the substantial limiting effect of CO recombination reactions in the afterglow region. Our results show that the CO mole fraction at a 5 L/min flow rate drops significantly from 11.9 % at a vertical distance of z = 20 mm in the afterglow region to 8.6 % at z = 40 mm. We constructed a comprehensive 2D model that allows for spatial reaction rates analysis incorporating crucial reactions, and we validated it to kinetically elucidate this phenomenon. CO2 +M⇌O+CO+M and CO2 +O⇌CO+O2 are the dominant reactions, with the forward reactions prevailing in the plasma region and the backward reactions becoming prominent in the afterglow region. These results allow us to propose an afterglow quenching strategy for performance enhancement, which is further demonstrated through a meticulously developed plasmatron reactor with two-stage cooling. Our approach substantially increases the CO2 conversion (e.g., from 6.6 % to 19.5 % at 3 L/min flow rate) and energy efficiency (from 13.5 % to 28.5 %, again at 3 L/min) and significantly shortens the startup time (from ~ 150 s to 25 s). Our study underscores the critical role of inhibiting recombination reactions in plasma-based CO2 conversion and offers new avenues for performance enhancement.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 001168999200001 Publication Date 2024-01-10
Series Editor Series Title Abbreviated Series Title
Series Volume Series Issue Edition
ISSN 1385-8947 ISBN Additional Links UA library record; WoS full record
Impact Factor 15.1 Times cited Open Access Not_Open_Access
Notes Key Research and Development Program of Zhejiang Province, 2023C03129 ; Vlaamse regering; European Research Council; National Natural Science Foundation of China, 51976191 52276214 ; Horizon 2020 Framework Programme; Fonds De La Recherche Scientifique – FNRS; Fonds Wetenschappelijk Onderzoek, 1101524N ; Vlaams Supercomputer Centrum; Horizon 2020, 101081162 810182 ; European Research Council; Approved Most recent IF: 15.1; 2024 IF: 6.216
Call Number PLASMANT @ plasmant @c:irua:204352 Serial 8993
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Author Bafekry, A.; Faraji, M.; Fadlallah, M.M.; Khatibani, A.B.; Ziabari, A. abdolahzadeh; Ghergherehchi, M.; Nedaei, S.; Shayesteh, S.F.; Gogova, D.
Title Tunable electronic and magnetic properties of MoSi₂N₄ monolayer via vacancy defects, atomic adsorption and atomic doping Type A1 Journal article
Year 2021 Publication Applied Surface Science Abbreviated Journal Appl Surf Sci
Volume 559 Issue Pages (up) 149862
Keywords A1 Journal article; Condensed Matter Theory (CMT)
Abstract The two dimensional MoSi2N4 (MSN) monolayer exhibiting rich physical and chemical properties was synthesized for the first time last year. We have used the spin-polarized density functional theory to study the effect of different types of point defects on the structural, electronic, and magnetic properties of the MSN monolayer. Adsorbed, substitutionally doped (at different lattice sites), and some kind of vacancies have been considered as point defects. The computational results show all defects studied decrease the MSN monolayer band gap. We found out the H-, O-, and P-doped MSN are n-type conductors. The arsenic-doped MSN, and MSN with vacancy defects have a magnetic moment. The MSN with a Si vacancy defect is a half-metallic which is favorable for spintronic applications, while the MSN with a single N vacancy or double vacancy (N + S) defects are metallic, i. e., beneficial as spin filters and chemical sensors.
Address
Corporate Author Thesis
Publisher Place of Publication Editor
Language Wos 000655645300001 Publication Date 2021-05-01
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 OpenAccess
Notes Approved Most recent IF: 3.387
Call Number UA @ admin @ c:irua:179098 Serial 7038
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