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	Author	Torun, E.; Sahin, H.; Singh, S.K.; Peeters, F.M.
	Title	Stable half-metallic monolayers of FeCl₂			Type	A1 Journal article
	Year	2015	Publication	Applied physics letters	Abbreviated Journal	Appl Phys Lett
	Volume	106	Issue	106	Pages	192404
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The structural, electronic, and magnetic properties of single layers of Iron Dichloride (FeCl2) were calculated using first principles calculations. We found that the 1T phase of the single layer FeCl2 is 0.17 eV/unit cell more favorable than its 1H phase. The structural stability is confirmed by phonon calculations. We found that 1T-FeCl2 possess three Raman-active (130, 179, and 237 cm(-1)) and one infrared-active (279 cm(-1)) phonon branches. The electronic band dispersion of the 1T-FeCl2 is calculated using both gradient approximation of Perdew-Burke-Ernzerhof and DFT-HSE06 functionals. Both functionals reveal that the 1T-FeCl2 has a half-metallic ground state with a Curie temperature of 17 K. (C) 2015 AIP Publishing LLC.
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000355008100020	Publication Date	2015-05-13
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0003-6951;1077-3118;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.411	Times cited	84	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. was supported by a FWO Pegasus Long Marie Curie Fellowship. ;			Approved	Most recent IF: 3.411; 2015 IF: 3.302
	Call Number	c:irua:126411			Serial	3143
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	Author	Homm, P.; Dillemans, L.; Menghini, M.; Van Bilzen, B.; Bakalov, P.; Su, C.Y.; Lieten, R.; Houssa, M.; Nasr Esfahani, D.; Covaci, L.; Peeters, F.M.; Seo, J.W.; Locquet, J.P.;
	Title	Collapse of the low temperature insulating state in Cr-doped V₂O₃ thin films			Type	A1 Journal article
	Year	2015	Publication	Applied physics letters	Abbreviated Journal	Appl Phys Lett
	Volume	107	Issue	107	Pages	111904
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We have grown epitaxial Cr-doped V2O3 thin films with Cr concentrations between 0% and 20% on (0001)-Al2O3 by oxygen-assisted molecular beam epitaxy. For the highly doped samples (>3%), a regular and monotonous increase of the resistance with decreasing temperature is measured. Strikingly, in the low doping samples (between 1% and 3%), a collapse of the insulating state is observed with a reduction of the low temperature resistivity by up to 5 orders of magnitude. A vacuum annealing at high temperature of the films recovers the low temperature insulating state for doping levels below 3% and increases the room temperature resistivity towards the values of Cr-doped V2O3 single crystals. It is well-know that oxygen excess stabilizes a metallic state in V2O3 single crystals. Hence, we propose that Cr doping promotes oxygen excess in our films during deposition, leading to the collapse of the low temperature insulating state at low Cr concentrations. These results suggest that slightly Cr-doped V2O3 films can be interesting candidates for field effect devices. (C) 2015 AIP Publishing LLC.
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000361639200020	Publication Date	2015-09-19
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0003-6951; 1077-3118	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.411	Times cited	14	Open Access
	Notes	; The authors acknowledge financial support from the FWO Project No. G052010N10 as well as the EU-FP7 SITOGA Project. P.H. acknowledges support from Becas Chile-CONICYT. ;			Approved	Most recent IF: 3.411; 2015 IF: 3.302
	Call Number	UA @ lucian @ c:irua:128728			Serial	4149
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	Author	Scuracchio, P.; Dobry, A.; Costamagna, S.; Peeters, F.M.
	Title	Tuning the polarized quantum phonon transmission in graphene nanoribbons			Type	A1 Journal article
	Year	2015	Publication	Nanotechnology	Abbreviated Journal	Nanotechnology
	Volume	26	Issue	26	Pages	305401
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	We propose systems that allow a tuning of the phonon transmission function T(omega) in graphene nanoribbons by using C-13 isotope barriers, antidot structures, and distinct boundary conditions. Phonon modes are obtained by an interatomic fifth-nearest neighbor force-constant model (5NNFCM) and T(omega) is calculated using the non-equilibrium Green's function formalism. We show that by imposing partial fixed boundary conditions it is possible to restrict contributions of the in-plane phonon modes to T(omega) at low energy. On the contrary, the transmission functions of out-of-plane phonon modes can be diminished by proper antidot or isotope arrangements. In particular, we show that a periodic array of them leads to sharp dips in the transmission function at certain frequencies omega(nu) which can be pre-defined as desired by controlling their relative distance and size. With this, we demonstrated that by adequate engineering it is possible to govern the magnitude of the ballistic transmission functions T(omega) in graphene nanoribbons. We discuss the implications of these results in the design of controlled thermal transport at the nanoscale as well as in the enhancement of thermo-electric features of graphene-based materials.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Bristol	Editor
	Language		Wos	000358675900010	Publication Date	2015-07-07
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0957-4484;1361-6528;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.44	Times cited	5	Open Access
	Notes	; Discussions with C E Repetto, C R Stia and K H Michel are gratefully acknowledged. This work was partially supported by the Flemish Science Foundation (FWO-Vl) and PIP 11220090100392 of CONICET (Argentina). We acknowledge funding from the FWO (Belgium)-MINCyT (Argentina) collaborative research project. ;			Approved	Most recent IF: 3.44; 2015 IF: 3.821
	Call Number	c:irua:127186			Serial	3759
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	Author	Woo, S.Y.; Gauquelin, N.; Nguyen, H.P.T.; Mi, Z.; Botton, G.A.
	Title	Interplay of strain and indium incorporation in InGaN/GaN dot-in-a-wire nanostructures by scanning transmission electron microscopy			Type	A1 Journal article
	Year	2015	Publication	Nanotechnology	Abbreviated Journal	Nanotechnology
	Volume	26	Issue	26	Pages	344002
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	The interplay between strain and composition is at the basis of heterostructure design to engineer new properties. The influence of the strain distribution on the incorporation of indium during the formation of multiple InGaN/GaN quantum dots (QDs) in nanowire (NW) heterostructures has been investigated, using the combined techniques of geometric phase analysis of atomic-resolution images and quantitative elemental mapping from core-loss electron energy-loss spectroscopy within scanning transmission electron microscopy. The variation in In-content between successive QDs within individual NWs shows a dependence on the magnitude of compressive strain along the growth direction within the underlying GaN barrier layer, which affects the incorporation of In-atoms to minimize the local effective strain energy. Observations suggest that the interfacial misfit between InGaN/GaN within the embedded QDs is mitigated by strain partitioning into both materials, and results in normal stresses inflicted by the presence of the surrounding GaN shell. These experimental measurements are linked to the local piezoelectric polarization fields for individual QDs, and are discussed in terms of the photoluminescence from an ensemble of NWs.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Bristol	Editor
	Language		Wos	000359079500003	Publication Date	2015-08-03
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0957-4484	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.44	Times cited	19	Open Access
	Notes				Approved	Most recent IF: 3.44; 2015 IF: 3.821
	Call Number	UA @ lucian @ c:irua:136278			Serial	4504
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	Author	Anaf, W.; Schalm, O.; Janssens, K.; De Wael, K.
	Title	Understanding the (in)stability of semiconductor pigments by a thermodynamic approach			Type	A1 Journal article
	Year	2015	Publication	Dyes and pigments	Abbreviated Journal	Dyes Pigments
	Volume	113	Issue		Pages	409-415
	Keywords	A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Antwerp Cultural Heritage Sciences (ARCHES)
	Abstract	Several artists pigments are semiconductors. Some of these materials appear stable over time, whereas others already show remarkable signs of degradation after limited time periods. The (in)stability of these pigments can be understood using a thermodynamic approach. For several pigment-related materials, the thermodynamic oxidation and reduction potential (ϕox and ϕred) were determined and evaluated considering the absolute energy positions of the valence and conduction band edges and the water redox potentials. The positions of ϕox and ϕred can be used in a fast screening of the stability of semiconductor pigments towards photoinduced corrosion in an aqueous/humid environment. This theoretical approach corresponds well with experimental data on pigment permanence and degradation phenomena found in literature.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000346543200052	Publication Date	2014-09-16
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0143-7208	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.473	Times cited	14	Open Access
	Notes	; The authors acknowledge the funding from the Belspo S2-ART project (Belgian Federal Government) SD/RI/04A. ;			Approved	Most recent IF: 3.473; 2015 IF: 3.966
	Call Number	UA @ admin @ c:irua:118875			Serial	5885
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	Author	Barreca, D.; Carraro, G.; Warwick, M.E.A.; Kaunisto, K.; Gasparotto, A.; Gombac, V.; Sada, C.; Turner, S.; Van Tendeloo, G.; Maccato, C.; Fornasiero, P.;
	Title	Fe₂O₃-TiO₂ nanosystems by a hybrid PE-CVD/ALD approach : controllable synthesis, growth mechanism, and photocatalytic properties			Type	A1 Journal article
	Year	2015	Publication	CrystEngComm	Abbreviated Journal	Crystengcomm
	Volume	17	Issue	17	Pages	6219-6226
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	Supported Fe2O3–TiO2 nanocomposites are fabricated by an original vapor phase synthetic strategy, consisting of the initial growth of Fe2O3 nanosystems on fluorine-doped tin oxide substrates by plasma enhanced-chemical vapor deposition, followed by atomic layer deposition of TiO2 overlayers with variable thickness, and final thermal treatment in air. A thorough characterization of the target systems is carried out by X-ray diffraction, atomic force microscopy, field emission-scanning electron microscopy, energy dispersive X-ray spectroscopy, transmission electron microscopy, and X-ray photoelectron spectroscopy. High purity nanomaterials characterized by the co-presence of Fe2O3 (hematite) and TiO2 (anatase), with an intimate Fe2O3–TiO2 contact, are successfully obtained. In addition, photocatalytic tests demonstrate that, whereas both single-phase oxides do not show appreciable activity, the composite systems are able to degrade methyl orange aqueous solutions under simulated solar light, and even visible light, with an efficiency directly dependent on TiO2 overlayer thickness. This finding opens attractive perspectives for eventual applications in wastewater treatment.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000358915300018	Publication Date	2015-07-23
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1466-8033;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.474	Times cited	25	Open Access
	Notes	The research leading to these results has received funding from the FP7 project “SOLAROGENIX” ĲNMP4-SL-2012- 310333), as well as from Padova University ex-60% 2012–2015 projects, grant no. CPDR132937/13 (SOLLEONE), and Regione Lombardia-INSTM ATLANTE projects. S. T. acknowledges the FWO Flanders for a post-doctoral scholarship. Thanks are also due to Prof. S. Mathur and Dr. Y. Gönüllü (Department of Chemistry, Cologne University, Germany) for their precious help and assistance in ALD depositions, and to Prof. E. Bontempi (Chemistry for Technologies Laboratory, Brescia University, Italy) for XRD analyses.			Approved	Most recent IF: 3.474; 2015 IF: 4.034
	Call Number	c:irua:127237			Serial	3531
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	Author	Delmelle, R.; Amin-Ahmadi, B.; Sinnaeve, M.; Idrissi, H.; Pardoen, T.; Schryvers, D.; Proost, J.
	Title	Effect of structural defects on the hydriding kinetics of nanocrystalline Pd thin films			Type	A1 Journal article
	Year	2015	Publication	International journal of hydrogen energy	Abbreviated Journal	Int J Hydrogen Energ
	Volume	40	Issue	40	Pages	7335-7347
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	While the microstructure of a metal is well-known to affect its equilibrium hydrogen uptake and therefore the hydriding thermodynamics, microstructural effects on the hydriding kinetics are much less documented. Moreover, for thin film systems, such microstructural effects are difficult to separate from the internal stress effect, since most defects generate internal stresses. Such a decoupling has been achieved in this paper for nanocrystalline Pd thin film model systems through the use of a high-resolution, in-situ curvature measurement set-up during Pd deposition, annealing and hydriding. This set-up allowed producing Pd thin films with similar internal stress levels but significantly different microstructures. This was evidenced from detailed defect statistics obtained by transmission electron microscopy, which showed that the densities of grain boundaries, dislocations and twin boundaries have all been lowered by annealing. The same set-up was then used to study the hydriding equilibrium and kinetic behaviour of the resulting films at room temperature. A full quantitative analysis of their hydriding cycles showed that the rate constants of both the adsorption- and absorption-limited kinetic regimes were strongly affected by microstructure. Defect engineering was thereby shown to increase the rate constants for hydrogen adsorption and absorption in Pd by a factor 40 and 30, respectively. Copyright (C) 2015, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Oxford	Editor
	Language		Wos	000355884300012	Publication Date	2015-05-02
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0360-3199;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.582	Times cited	13	Open Access
	Notes	Iap 7/21			Approved	Most recent IF: 3.582; 2015 IF: 3.313
	Call Number	c:irua:126429			Serial	838
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	Author	Bogaerts, A.; Kozak, T.; van Laer, K.; Snoeckx, R.
	Title	Plasma-based conversion of CO2: current status and future challenges			Type	A1 Journal article
	Year	2015	Publication	Faraday discussions	Abbreviated Journal	Faraday Discuss
	Volume	183	Issue	183	Pages	217-232
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	This paper discusses our recent results on plasma-based CO2 conversion, obtained by a combination of experiments and modeling, for a dielectric barrier discharge (DBD), a microwave plasma and a packed bed DBD reactor. The results illustrate that plasma technology is quite promising for CO2 conversion, but more research is needed to better understand the underlying mechanisms and to further improve the capabilities.
	Address	Research Group PLASMANT, University of Antwerp, Department of Chemistry, Universiteitsplein 1, Antwerp, Belgium. annemie.bogaerts@uantwerpen.be
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language	English	Wos	000365914900013	Publication Date	2015-06-29
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1359-6640	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.588	Times cited	89	Open Access
	Notes	We thank R. Aerts and W. van Gaens for setting up the experimental systems and for the interesting results obtained during their PhD study in our group. We also acknowledge nancial support from the IAP/7 (Inter-university Attraction Pole) program ‘PSI-Physical Chemistry of Plasma-Surface Interactions’ by the Belgian Federal Office for Science Policy (BELSPO), the Fund for Scientic Research Flanders (FWO) and the EU-FP7-ITN network “RAPID”.			Approved	Most recent IF: 3.588; 2015 IF: 4.606
	Call Number	c:irua:130318			Serial	3983
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	Author	Filippousi, M.; Turner, S.; Katsikini, M.; Pinakidou, F.; Zamboulis, D.; Pavlidou, E.; Van Tendeloo, G.
	Title	Direct observation and structural characterization of natural and metal ion-exchanged HEU-type zeolites			Type	A1 Journal article
	Year	2015	Publication	Microporous and mesoporous materials: zeolites, clays, carbons and related materials	Abbreviated Journal	Micropor Mesopor Mat
	Volume	210	Issue	210	Pages	185-193
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	The atomic structure of natural HEU-type zeolite and two ion-exchanged variants of the zeolite, Ag+ (Ag-HEU) and Zn2+ (Zn-HEU) ion exchanged HEU-type zeolites, are investigated using advanced transmission electron microscopy techniques in combination with X-ray powder diffraction and X-ray absorption fine structure measurements. In both ion-exchanged materials, loading of the natural HEU zeolite is confirmed. Using low-voltage, aberration-corrected transmission electron microscopy at low-dose conditions, the local crystal structure of natural HEU-type zeolite is determined and the interaction of the ion-exchanged natural zeolites with the Ag+ and Zn2+ ions is studied. In the case of Ag-HEU, the presence of Ag+ ions and clusters at extra-framework sites as well as Ag nanoparticles has been confirmed. The Ag nanoparticles are preferentially positioned at the zeolite surface. For Zn-HEU, no large Zn(O) nanopartides are present, instead, the HEU channels are evidenced to be decorated by small Zn(O) clusters. (c) 2015 Elsevier Inc. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	000353733300024	Publication Date	2015-02-13
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1387-1811;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.615	Times cited	5	Open Access
	Notes	246791 Countatoms; Iap-Pai; Fwo			Approved	Most recent IF: 3.615; 2015 IF: 3.453
	Call Number	c:irua:126006			Serial	715
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	Author	Lin, F.; Meng, X.; Kukueva, E.; Kus, M.; Mertens, M.; Bals, S.; Van Doorslaer, S.; Cool, P.
	Title	Novel method to synthesize highly ordered ethane-bridged PMOs under mild acidic conditions : taking advantages of phosphoric acid			Type	A1 Journal article
	Year	2015	Publication	Microporous and mesoporous materials: zeolites, clays, carbons and related materials	Abbreviated Journal	Micropor Mesopor Mat
	Volume	207	Issue	207	Pages	61-70
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA)
	Abstract	Highly ordered SBA-15-type ethane-bridged PMOs have been obtained by employing H3PO4 as acid to tune the pH in the presence of copolymer surfactant P123. The effects of the acidity and the addition of inorganic salt on the formation of the mesostructure are investigated. It is found that, compared with HCl, the polyprotic weak acid H3PO4 is preferable for the synthesis of highly ordered SBA-15-type ethane-bridged PMOs with larger pore size and surface areas under mild acidic conditions. Moreover, taking the advantages of the mild acidic condition, vanadium-containing SBA-15-type ethane-bridged PMOs were successfully prepared through a direct synthesis approach. The XRD, N2-sorption, UVVis and CW-EPR studies of the V-PMO show that part of the vanadium species are present in polymeric (VOV)n clusters, while part of the vanadium centers are well-dispersed and immobilized on the inner surface of the mesopores.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	000350518600009	Publication Date	2015-01-14
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1387-1811;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.615	Times cited	5	Open Access	OpenAccess
	Notes	; The Erasmus Mundus CONNEC program is acknowledged for PhD funding of F.Lin. Furthermore, the authors acknowledge support by the GOA-BOF project 'Optimization of the structure-activity relation in nanoporous materials', funded by the University of Antwerp. ;			Approved	Most recent IF: 3.615; 2015 IF: 3.453
	Call Number	c:irua:123910			Serial	2379
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	Author	Chemchuen, S.; Zhou, K.; Kabir, N.A.; Chen, Y.; Ke, X.; Van Tendeloo, G.; Verpoort, F.
	Title	Tuning metal sites of DABCO MOF for gas purification at ambient conditions			Type	A1 Journal article
	Year	2015	Publication	Microporous and mesoporous materials: zeolites, clays, carbons and related materials	Abbreviated Journal	Micropor Mesopor Mat
	Volume	201	Issue	201	Pages	277-285
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Metalorganic frameworks (MOFs) have emerged as new porous materials for capture and separation of binary gas mixtures. Tuning the metal sites in MOF structures has an impact on properties, which enhance affinity of gas adsorption and selectivity (e.g., surface area, cavity, electric field, etc.). The synthesis and characterization of a M-DABCO series (M = Ni, Co, Cu, Zn) of MOFs are described in this study. The experiments were conducted using multicomponent gas mixtures and the Ideal Adsorbed Solution Theory (IAST) was applied to determine the CO2/CH4 selectivity. Experimental adsorption isotherms were fitted with a model equation to evaluate the characteristic adsorption energy (Isosteric, Qst) of this series. The Ni metal in the M-DABCO series reveals the best performance concerning CO2 adsorption and CH4/CO2 selectivity at ambient conditions based on IAST calculations. The combination of characterizations, calculations and adsorption experiments were used to discuss the metal impact on the adsorption sites in the M-DABCO series at ambient conditions.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Amsterdam	Editor
	Language		Wos	000345185200030	Publication Date	2014-09-20
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1387-1811;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.615	Times cited	38	Open Access
	Notes	246791-Countatoms			Approved	Most recent IF: 3.615; 2015 IF: 3.453
	Call Number	c:irua:120473			Serial	3748
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	Author	Brammertz, G.; Oueslati, S.; Buffiere, M.; Bekaert, J.; El Anzeery, H.; Messaoud, K.B.; Sahayaraj, S.; Nuytten, T.; Koble, C.; Meuris, M.; Poortmans, J.;
	Title	Investigation of properties limiting efficiency in Cu₂ZnSnSe₄-based solar cells			Type	A1 Journal article
	Year	2015	Publication	IEEE journal of photovoltaics	Abbreviated Journal	Ieee J Photovolt
	Volume	5	Issue	5	Pages	649-655
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	We have investigated different nonidealities in Cu2ZnSnSe4CdSZnO solar cells with 9.7% conversion efficiency, in order to determine what is limiting the efficiency of these devices. Several nonidealities could be observed. A barrier of about 300 meV is present for electron flow at the absorberbuffer heterojunction leading to a strong crossover behavior between dark and illuminated currentvoltage curves. In addition, a barrier of about 130 meV is present at the Moabsorber contact, which could be reduced to 15 meV by inclusion of a TiN interlayer. Admittance spectroscopy results on the devices with the TiN backside contact show a defect level with an activation energy of 170 meV. Using all parameters extracted by the different characterization methods for simulations of the two-diode model including injection and recombination currents, we come to the conclusion that our devices are limited by the large recombination current in the depletion region. Potential fluctuations are present in the devices as well, but they do not seem to have a special degrading effect on the devices, besides a probable reduction in minority carrier lifetime through enhanced recombination through the band tail defects.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000353524800026	Publication Date	2014-12-19
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2156-3381;2156-3403;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.712	Times cited	13	Open Access
	Notes	; ;			Approved	Most recent IF: 3.712; 2015 IF: 3.165
	Call Number	c:irua:123717			Serial	1734
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	Author	Becker, T.; Nelissen, K.; Cleuren, B.
	Title	Current fluctuations in boundary driven diffusive systems in different dimensions : a numerical study			Type	A1 Journal article
	Year	2015	Publication	New journal of physics	Abbreviated Journal	New J Phys
	Volume	17	Issue	17	Pages	055023
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We use kinetic Monte Carlo simulations to investigate current fluctuations in boundary driven generalized exclusion processes, in different dimensions. Simulation results are in full agreement with predictions based on the additivity principle and the macroscopic fluctuation theory. The current statistics are independent of the shape of the contacts with the reservoirs, provided they are macroscopic in size. In general, the current distribution depends on the spatial dimension. For the special cases of the symmetric simple exclusion process and the zero-range process, the current statistics are the same for all spatial dimensions.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Bristol	Editor
	Language		Wos	000355282700001	Publication Date	2015-05-27
	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	3.786	Times cited	5	Open Access
	Notes	; We thank Christian Van den Broeck for bringing this problem to our attention. We are grateful to Bart Partoens and Carlo Vanderzande for a careful reading of the manuscript. This work was supported by the Flemish Science Foundation (Fonds Wetenschappelijk Onderzoek), Project No. G038811N. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Hercules Foundation and the Flemish Government-department EWI. ;			Approved	Most recent IF: 3.786; 2015 IF: 3.558
	Call Number	c:irua:126405			Serial	592
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	Author	Van Gaens, W.; Iseni, S.; Schmidt-Bleker, A.; Weltmann, K.-D.; Reuter, S.; Bogaerts, A.
	Title	Numerical analysis of the effect of nitrogen and oxygen admixtures on the chemistry of an argon plasma jet operating at atmospheric pressure			Type	A1 Journal article
	Year	2015	Publication	New journal of physics	Abbreviated Journal	New J Phys
	Volume	17	Issue	17	Pages	033003
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	In this paper we study the cold atmospheric pressure plasma jet, called kinpen, operating in Ar with different admixture fractions up to 1% pure , and + . Moreover, the device is operating with a gas curtain of dry air. The absolute net production rates of the biologically active ozone () and nitrogen dioxide () species are measured in the far effluent by quantum cascade laser absorption spectroscopy in the mid-infrared. Additionally, a zero-dimensional semi-empirical reaction kinetics model is used to calculate the net production rates of these reactive molecules, which are compared to the experimental data. The latter model is applied throughout the entire plasma jet, starting already within the device itself. Very good qualitative and even quantitative agreement between the calculated and measured data is demonstrated. The numerical model thus yields very useful information about the chemical pathways of both the and the generation. It is shown that the production of these species can be manipulated by up to one order of magnitude by varying the amount of admixture or the admixture type, since this affects the electron kinetics significantly at these low concentration levels.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Bristol	Editor
	Language		Wos	000352898500003	Publication Date	2015-03-03
	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	3.786	Times cited	29	Open Access
	Notes				Approved	Most recent IF: 3.786; 2015 IF: 3.558
	Call Number	c:irua:124228			Serial	2391
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	Author	Verlackt, C.C.W.; Neyts, E.C.; Jacob, T.; Fantauzzi, D.; Golkaram, M.; Shin, Y.-K.; van Duin, A.C.T.; Bogaerts, A.
	Title	Atomic-scale insight into the interactions between hydroxyl radicals and DNA in solution using the ReaxFF reactive force field			Type	A1 Journal article
	Year	2015	Publication	New journal of physics	Abbreviated Journal	New J Phys
	Volume	17	Issue	17	Pages	103005
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Cold atmospheric pressure plasmas have proven to provide an alternative treatment of cancer by targeting tumorous cells while leaving their healthy counterparts unharmed. However, the underlying mechanisms of the plasma–cell interactions are not yet fully understood. Reactive oxygen species, and in particular hydroxyl radicals (OH), are known to play a crucial role in plasma driven apoptosis of malignant cells. In this paper we investigate the interaction of OH radicals, as well as H2O2 molecules and HO2 radicals, with DNA by means of reactive molecular dynamics simulations using the ReaxFF force field. Our results provide atomic-scale insight into the dynamics of oxidative stress on DNA caused by the OH radicals, while H2O2 molecules appear not reactive within the considered timescale. Among the observed processes are the formation of 8-OH-adduct radicals, forming the first stages towards the formation of 8-oxoGua and 8-oxoAde, H-abstraction reactions of the amines, and the partial opening of loose DNA ends in aqueous solution.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000367328100001	Publication Date	2015-10-02
	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	3.786	Times cited	18	Open Access
	Notes	CCWV,ECN and AB acknowledge the contribution of J Van Beeck who is investigating the interaction between H2O2 andDNAusingrMDsimulations. Furthermore, they acknowledge financial support from the Fund for Scientific Research—Flanders (project number G012413N). The calculations were performed using the Turing HPCinfrastructure 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 Universiteit Antwerpen. TJ and DF gratefully acknowledge support from the European Research Council through the ERC-Starting GrantTHEOFUN(Grant Agreement No. 259608).			Approved	Most recent IF: 3.786; 2015 IF: 3.558
	Call Number	c:irua:129178			Serial	3955
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	Author	Zhang, Y.; Wang, H.-yu; Jiang, W.; Bogaerts, A.
	Title	Two-dimensional particle-in cell/Monte Carlo simulations of a packed-bed dielectric barrier discharge in air at atmospheric pressure			Type	A1 Journal article
	Year	2015	Publication	New journal of physics	Abbreviated Journal	New J Phys
	Volume	17	Issue	17	Pages	083056
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	The plasma behavior in a parallel-plate dielectric barrier discharge (DBD) is simulated by a two-dimensional particle-in-cell/Monte Carlo collision model, comparing for the first time an unpacked (empty) DBD with a packed bed DBD, i.e., a DBD filled with dielectric spheres in the gas gap. The calculations are performed in air, at atmospheric pressure. The discharge is powered by a pulse with a voltage amplitude of −20 kV. When comparing the packed and unpacked DBD reactors with the same dielectric barriers, it is clear that the presence of the dielectric packing leads to a transition in discharge behavior from a combination of negative streamers and unlimited surface streamers on the bottom dielectric surface to a combination of predominant positive streamers and limited surface discharges on the dielectric surfaces of the beads and plates. Furthermore, in the packed bed DBD, the electric field is locally enhanced inside the dielectric material, near the contact points between the beads and the plates, and therefore also in the plasma between the packing beads and between a bead and the dielectric wall, leading to values of $4\times {10}
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Bristol	Editor
	Language		Wos	000360957800003	Publication Date	2015-08-28
	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	3.786	Times cited	22	Open Access
	Notes				Approved	Most recent IF: 3.786; 2015 IF: 3.558
	Call Number	c:irua:127650			Serial	3777
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	Author	Galvan Moya, J.E.; Nelissen, K.; Peeters, F.M.
	Title	Structural ordering of self-assembled clusters with competing interactions : transition from faceted to spherical clusters			Type	A1 Journal article
	Year	2015	Publication	Langmuir: the ACS journal of surfaces and colloids	Abbreviated Journal	Langmuir
	Volume	31	Issue	31	Pages	917-924
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The self-assembly of nanoparticles into clusters and the effect of the different parameters of the competing interaction potential on it are investigated. For a small number of particles, the structural organization of the clusters is almost unaffected by the attractive part of the potential, and for an intermediate number of particles the configuration strongly depends on the strength of it. The cluster size is controlled by the range of the interaction potential, and the structural arrangement is guided by the strength of the potential: i.e., the self-assembled cluster transforms from a faceted configuration at low strength to a spherical shell-like structure at high strength. Nonmonotonic behavior of the cluster size is found by increasing the interaction range. An approximate analytical expression is obtained that predicts the smallest cluster for a specific set of potential parameters. A Mendeleev-like table is constructed for different values of the strength and range of the attractive part of the potential in order to understand the structural ordering of the ground-state configuration of the self-assembled clusters.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Washington, D.C.	Editor
	Language		Wos	000348689700005	Publication Date	2014-12-30
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0743-7463;1520-5827;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.833	Times cited	4	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem programme of the Flemish government. Computational resources were provided by the HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center (VSC). ;			Approved	Most recent IF: 3.833; 2015 IF: 4.457
	Call Number	c:irua:125292			Serial	3243
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	Author	Grujić, M.M.; Tadic, M.Z.; Peeters, F.M.
	Title	Chiral properties of topological-state loops			Type	A1 Journal article
	Year	2015	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	91	Issue	91	Pages	245432
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The angular momentum quantization of chiral gapless modes confined to a circularly shaped interface between two different topological phases is investigated. By examining several different setups, we show analytically that the angular momentum of the topological modes exhibits a highly chiral behavior, and can be coupled to spin and/or valley degrees of freedom, reflecting the nature of the interface states. A simple general one-dimensional model, valid for arbitrarily shaped loops, is shown to predict the corresponding energies and the magnetic moments. These loops can be viewed as building blocks for artificial magnets with tunable and highly diverse properties.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000356928200005	Publication Date	2015-06-27
	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	6	Open Access
	Notes	; This work was supported by the Ministry of Education, Science and Technological Development (Serbia), and the Fonds Wetenschappelijk Onderzoek (Belgium). ;			Approved	Most recent IF: 3.836; 2015 IF: 3.736
	Call Number	c:irua:127039			Serial	357
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	Author	Shylau, A.A.; Badalyan, S.M.; Peeters, F.M.; Jauho, A.P.
	Title	Electron polarization function and plasmons in metallic armchair graphene nanoribbons			Type	A1 Journal article
	Year	2015	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	91	Issue	91	Pages	205444
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Plasmon excitations in metallic armchair graphene nanoribbons are investigated using the random phase approximation. An exact analytical expression for the polarization function of Dirac fermions is obtained, valid for arbitrary temperature and doping. We find that at finite temperatures, due to the phase space redistribution among inter-band and intra-band electronic transitions in the conduction and valence bands, the full polarization function becomes independent of temperature and position of the chemical potential. It is shown that for a given width of nanoribbon there exists a single plasmon mode whose energy dispersion is determined by the graphene's fine structure constant. In the case of two Coulomb-coupled nanoribbons, this plasmon splits into in-phase and out-of-phase plasmon modes with splitting energy determined by the inter-ribbon spacing.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000355315400007	Publication Date	2015-05-29
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1098-0121	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	13	Open Access
	Notes	; The Center for Nanostructured Graphene (CNG) is sponsored by the Danish National Research Foundation (DNRF58). The work at the University of Antwerp was supported by the Flemisch Science Foundation (FWO-Vl) and the Methusalem Foundation of the Flemish Government. S.M.B. gratefully acknowledges hospitality and support from the Department of Physics at the University of Missouri. ;			Approved	Most recent IF: 3.836; 2015 IF: 3.736
	Call Number	c:irua:126403			Serial	984
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	Author	Petrovic, M.D.; Peeters, F.M.
	Title	Fano resonances in the conductance of graphene nanoribbons with side gates			Type	A1 Journal article
	Year	2015	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	91	Issue	91	Pages	035444
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The control of side gates on the quantum electron transport in narrow graphene ribbons of different widths and edge types (armchair and zigzag) is investigated. The conductance exhibits Fano resonances with varying side gate potential. Resonant and antiresonant peaks in the conductance can be associated with the eigenstates of a closed system, and these peaks can be accurately fitted with a Fano line shape. The local density of states (LDOS) and the electron current show a specific behavior at these resonances, which depends on the ribbon edge type. In zigzag ribbons, transport is dominated by intervalley scattering, which is reflected in the transmission functions of individual modes. The side gates induce p-n interfaces near the edges at which the LDOS exhibits peaks. Near the resonance points, the electron current flows uniformly through the constriction, while near the antiresonances it creates vortices. In the armchair ribbons the LDOS spreads in areas of high potential, with current flowing near the edges.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000351217900005	Publication Date	2015-01-30
	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	17	Open Access
	Notes	; This work was supported by the Methusalem programme of the Flemish government. ;			Approved	Most recent IF: 3.836; 2015 IF: 3.736
	Call Number	c:irua:125422			Serial	1172
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	Author	Schoelz, J.K.; Xu, P.; Meunier, V.; Kumar, P.; Neek-Amal, M.; Thibado, P.M.; Peeters, F.M.
	Title	Graphene ripples as a realization of a two-dimensional Ising model : a scanning tunneling microscope study			Type	A1 Journal article
	Year	2015	Publication	Physical review: B: condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	91	Issue	91	Pages	045413
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Ripples in pristine freestanding graphene naturally orient themselves in an array that is alternately curved-up and curved-down; maintaining an average height of zero. Using scanning tunneling microscopy (STM) to apply a local force, the graphene sheet will reversibly rise and fall in height until the height reaches 60%-70% of its maximum at which point a sudden, permanent jump occurs. We successfully model the ripples as a spin-half Ising magnetic system, where the height of the graphene plays the role of the spin. The permanent jump in height, controlled by the tunneling current, is found to be equivalent to an antiferromagnetic-to-ferromagnetic phase transition. The thermal load underneath the STM tip alters the local tension and is identified as the responsible mechanism for the phase transition. Four universal critical exponents are measured from our STM data, and the model provides insight into the statistical role of graphene's unusual negative thermal expansion coefficient.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000348762200011	Publication Date	2015-01-12
	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	21	Open Access
	Notes	; This work was supported in part by Office of Naval Research (USA) under Grant No. N00014-10-1-0181 and National Science Foundation (USA) under Grant No. DMR-0855358. F. M. Peeters and M. Neek-Amal were supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem Foundation of the Flemish Government. ;			Approved	Most recent IF: 3.836; 2015 IF: 3.736
	Call Number	c:irua:123866			Serial	1377
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	Author	Bacaksiz, C.; Sahin, H.; Ozaydin, H.D.; Horzum, S.; Senger, R.T.; Peeters, F.M.
	Title	Hexagonal A1N : dimensional-crossover-driven band-gap transition			Type	A1 Journal article
	Year	2015	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	91	Issue	91	Pages	085430
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Motivated by a recent experiment that reported the successful synthesis of hexagonal (h) AlN [Tsipas et al., Appl. Phys. Lett. 103, 251605 (2013)], we investigate structural, electronic, and vibrational properties of bulk, bilayer, and monolayer structures of h-AlN by using first-principles calculations. We show that the hexagonal phase of the bulk h-AlN is a stable direct-band-gap semiconductor. The calculated phonon spectrum displays a rigid-layer shear mode at 274 cm(-1) and an E-g mode at 703 cm(-1), which are observable by Raman measurements. In addition, single-layer h-AlN is an indirect-band-gap semiconductor with a nonmagnetic ground state. For the bilayer structure, AA'-type stacking is found to be the most favorable one, and interlayer interaction is strong. While N-layered h-AlN is an indirect-band-gap semiconductor for N = 1 – 9, we predict that thicker structures (N >= 10) have a direct band gap at the Gamma point. The number-of-layer-dependent band-gap transitions in h-AlN is interesting in that it is significantly different from the indirect-to-direct crossover obtained in the transition-metal dichalcogenides.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000350319200020	Publication Date	2015-02-27
	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	99	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). C.B. and R.T.S. acknowledge the support from TUBITAK Project No 114F397. H.S. is supported by a FWO Pegasus Long Marie Curie Fellowship. ;			Approved	Most recent IF: 3.836; 2015 IF: 3.736
	Call Number	c:irua:125416			Serial	1421
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	Author	Nishio, K.; Lu, A.K.A.; Pourtois, G.
	Title	Low-strain Si/O superlattices with tunable electronic properties : ab initio calculations			Type	A1 Journal article
	Year	2015	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	91	Issue	91	Pages	165303
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	We propose that low-strain Si/O superlattices can be constructed by connecting reconstructed Si{001} surfaces by Si-O-Si bridges. Ab initio calculations show that our models are energetically more favorable than all the models proposed so far. The part of our Si/O superlattice model is experimentally accessible just by oxidizing a Si( 001) substrate. To complete our Si/O superlattice model, we propose a three-step method. We also explore the potential of our Si/O superlattice models for new materials used in future Si electronics. We find that the location of the channel where the carriers travel can be controlled between the interfaces and the Si layers by the insertion of O atoms into the Si-Si dimers. By revealing the origins of the interface electron and hole states, we find that similar interface states should be easily achieved for Si slabs and Si substrates. Interestingly, the interface electrons and holes have small effective masses in the direction parallel to the channel and large effective masses in the direction normal to the channel, which makes the Si/O superlattices attractive to be used for channel materials. We also find that the valley splitting of Si is enhanced by the formation of the Si/O/Si interfaces, which is ideal for developing Si-based qubits. Our findings open new perspectives to design and control the electronic properties of Si.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000352986700002	Publication Date	2015-04-16
	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	6	Open Access
	Notes				Approved	Most recent IF: 3.836; 2015 IF: 3.736
	Call Number	c:irua:125998			Serial	1852
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	Author	Tahir, M.; Vasilopoulos, P.; Peeters, F.M.
	Title	Magneto-optical transport properties of monolayer phosphorene			Type	A1 Journal article
	Year	2015	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	92	Issue	92	Pages	045420
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The electronic properties of monolayer phosphorene are exotic due to its puckered structure and large intrinsic direct band gap. We derive and discuss its band structure in the presence of a perpendicular magnetic field. Further, we evaluate the magneto-optical Hall and longitudinal optical conductivities as functions of temperature, magnetic field, and Fermi energy, and show that they are strongly influenced by the magnetic field. The imaginary part of the former and the real part of the latter exhibit regular interband oscillations as functions of the frequency omega in the range (h) over bar omega similar to 1.5-2 eV. Strong intraband responses in the latter and weak ones in the former occur at much lower frequencies. The magneto-optical response can be tuned in the microwave-to-terahertz and visible frequency ranges in contrast with a conventional two-dimensional electron gas or graphene in which the response is limited to the terahertz regime. This ability to isolate carriers in an anisotropic structure may make phosphorene a promising candidate for new optical devices.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000358373600003	Publication Date	2015-07-23
	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	68	Open Access
	Notes	; This work was supported by the the Canadian NSERC Grant No. OGP0121756 (M.T., P.V.) and by the Flemish Science Foundation (FWO-Vl) (F.M.P.). ;			Approved	Most recent IF: 3.836; 2015 IF: 3.736
	Call Number	c:irua:127192			Serial	1903
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	Author	Zha, G.-Q.; Covaci, L.; Peeters, F.M.; Zhou, S.-P.
	Title	Mixed pairing symmetries and flux-induced spin current in mesoscopic superconducting loops with spin correlations			Type	A1 Journal article
	Year	2015	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	91	Issue	91	Pages	214504
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We numerically investigate the mixed pairing symmetries inmesoscopic superconducting loops in the presence of spin correlations by solving the Bogoliubov-de Gennes equations self-consistently. The spatial variations of the superconducting order parameters and the spontaneous magnetization are determined by the band structure. When the threaded magnetic flux turns on, the charge and spin currents both emerge and depict periodic evolution. In the case of a mesoscopic loop with dominant triplet p(x) +/- ip(y)-wave symmetry, a slight change of the chemical potential may lead to novel flux-dependent evolution patterns of the ground-state energy and the magnetization. The spin-polarized currents show pronounced quantum oscillations with fractional periods due to the appearance of energy jumps in flux, accompanied with a steplike feature of the enhanced spin current. Particularly, at some appropriate flux, the peaks of the zero-energy local density of states clearly indicate the occurrence of the odd-frequency pairing. In the case of a superconducting loop with dominant singlet d(x2-y2)-wave symmetry, the spatial profiles of the zero-energy local density of states and the magnetization show spin-dependent features on different sample diagonals. Moreover, the evolution of the flux-induced spin current always exhibits an hc/e periodicity.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000355647100003	Publication Date	2015-06-05
	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	15	Open Access
	Notes	; This work was supported by the National Natural Science Foundation of China under Grants No. 61371020 and No. 61271163, by the Visiting Scholar Program of Shanghai Municipal Education Commission, and by the Flemish Science Foundation (FWO-Vl). ;			Approved	Most recent IF: 3.836; 2015 IF: 3.736
	Call Number	c:irua:126433			Serial	2089
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	Author	Muñoz, W.A.; Covaci, L.; Peeters, F.M.
	Title	Disordered graphene Josephson junctions			Type	A1 Journal article
	Year	2015	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	91	Issue	91	Pages	054506
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	A tight-binding approach based on the Chebyshev-Bogoliubov-de Gennes method is used to describe disordered single-layer graphene Josephson junctions. Scattering by vacancies, ripples, or charged impurities is included. We compute the Josephson current and investigate the nature of multiple Andreev reflections, which induce bound states appearing as peaks in the density of states for energies below the superconducting gap. In the presence of single-atom vacancies, we observe a strong suppression of the supercurrent, which is a consequence of strong intervalley scattering. Although lattice deformations should not induce intervalley scattering, we find that the supercurrent is still suppressed, which is due to the presence of pseudomagnetic barriers. For charged impurities, we consider two cases depending on whether the average doping is zero, i.e., existence of electron-hole puddles, or finite. In both cases, short-range impurities strongly affect the supercurrent, similar to the vacancies scenario.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000349436500001	Publication Date	2015-02-06
	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	7	Open Access
	Notes	This work was supported by the Flemish Science Foundation (FWO-Vlaanderen) and the Methusalem funding of the Flemish Government.			Approved	Most recent IF: 3.836; 2015 IF: 3.736
	Call Number	c:irua:129192			Serial	3961
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	Author	Szaszko-Bogar, V.; Peeters, F.M.; Foeldi, P.
	Title	Oscillating spin-orbit interaction in two-dimensional superlattices : sharp transmission resonances and time-dependent spin-polarized currents			Type	A1 Journal article
	Year	2015	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	91	Issue	91	Pages	235311
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We consider ballistic transport through a lateral, two-dimensional superlattice with experimentally realizable, sinusoidally oscillating, Rashba-type spin-orbit interaction (SOI). The periodic structure of the rectangular lattice produces a spin-dependent miniband structure for static SOI. Using Floquet theory, transmission peaks are shown to appear in themini-bandgaps as a consequence of the additional, time-dependent SOI. A detailed analysis shows that this effect is due to the generation of harmonics of the driving frequency, via which, e.g., resonances that cannot be excited in the case of static SOI become available. Additionally, the transmitted current shows space-and time-dependent partial spin polarization, in other words, polarization waves propagate through the superlattice.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000355956500003	Publication Date	2015-06-10
	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	10	Open Access
	Notes	; This work was partially supported by the European Union and the European Social Fund through Projects No. TAMOP-4.2.2.C-11/1/KONV-2012-0010 and No. TAMOP-4.2.2.A-11/1/KONV-2012-0060, and by the Hungarian Scientific Research Fund (OTKA) under Contracts No. T81364 and No. 116688. The ELI-ALPS Project (GOP-1.1.1-12/B-2012-0001) is supported by the European Union and cofinanced by the European Regional Development Fund. ;			Approved	Most recent IF: 3.836; 2015 IF: 3.736
	Call Number	c:irua:126432			Serial	2534
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	Author	Aierken, Y.; Sahin, H.; Iyikanat, F.; Horzum, S.; Suslu, A.; Chen, B.; Senger, R.T.; Tongay, S.; Peeters, F.M.
	Title	Portlandite crystal : bulk, bilayer, and monolayer structures			Type	A1 Journal article
	Year	2015	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	91	Issue	91	Pages	245413
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Ca(OH)(2) crystals, well known as portlandite, are grown in layered form, and we found that they can be exfoliated on different substrates. We performed first principles calculations to investigate the structural, electronic, vibrational, and mechanical properties of bulk, bilayer, and monolayer structures of this material. Different from other lamellar structures such as graphite and transition-metal dichalcogenides, intralayer bonding in Ca(OH)(2) is mainly ionic, while the interlayer interaction remains a weak dispersion-type force. Unlike well-known transition-metal dichalcogenides that exhibit an indirect-to-direct band gap crossover when going from bulk to a single layer, Ca(OH)(2) is a direct band gap semiconductor independent of the number layers. The in-plane Young's modulus and the in-plane shear modulus of monolayer Ca(OH)(2) are predicted to be quite low while the in-plane Poisson ratio is larger in comparison to those in the monolayer of ionic crystal BN. We measured the Raman spectrum of bulk Ca(OH)(2) and identified the high-frequency OH stretching mode A(1g) at 3620 cm(-1). In this study, bilayer and monolayer portlandite [Ca(OH)(2)] are predicted to be stable and their characteristics are analyzed in detail. Our results can guide further research on ultrathin hydroxites.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000356135600007	Publication Date	2015-06-12
	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	29	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. is supported by a FWO Pegasus Long Marie Curie Fellowship. ;			Approved	Most recent IF: 3.836; 2015 IF: 3.736
	Call Number	c:irua:126983			Serial	2675
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	Author	Zalipaev, V.; Linton, C.M.; Croitoru, M.D.; Vagov, A.
	Title	Resonant tunneling and localized states in a graphene monolayer with a mass gap			Type	A1 Journal article
	Year	2015	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	91	Issue	91	Pages	085405
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We study tunneling of quasiparticles through potential barriers in a graphene monolayer with the mass gap using a semiclassical (WKB) approach. The main equations are derived in away similar to the WKB theory for the Schrodinger equation, which allows for explicit solutions at all orders. The analog of the classical action is used to distinguish types of possible stationary states in the system. The analysis focuses on the resonant scattering and the hole states localized in the vicinity of a barrier that are often overlooked. The scattering coefficients for the physically interesting limits are obtained by matching the WKB approximation with the known solutions at turning points. The localized states demonstrate unconventional properties and lead to alterations of the single particle density of states.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000351773900004	Publication Date	2015-02-05
	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	3	Open Access
	Notes	; M.D.C. acknowledges the Belgian Science Policy (BELSPO Back to Belgium Grant). ;			Approved	Most recent IF: 3.836; 2015 IF: 3.736
	Call Number	c:irua:125523			Serial	2891
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	Author	Singh, S.K.; Neek-Amal, M.; Costamagna, S.; Peeters, F.M.
	Title	Rippling, buckling, and melting of single- and multilayer MoS₂			Type	A1 Journal article
	Year	2015	Publication	Physical Review B	Abbreviated Journal	Phys Rev B
	Volume	91	Issue	91	Pages	014101
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Large-scale atomistic simulations using the reactive empirical bond order force field approach is implemented to investigate thermal and mechanical properties of single-layer (SL) and multilayer (ML) molybdenum disulfide (MoS2). The amplitude of the intrinsic ripples of SL MoS2 are found to be smaller than those exhibited by graphene (GE). Furthermore, because of the van der Waals interaction between layers, the out-of-plane thermal fluctuations of ML MoS2 decreases rapidly with increasing number of layers. This trend is confirmed by the buckling transition due to uniaxial stress which occurs for a significantly larger applied tension as compared to graphene. For SL MoS2, the melting temperature is estimated to be 3700 K which occurs through dimerization followed by the formation of small molecules consisting of two to five atoms. When different types of vacancies are inserted in the SL MoS2 it results in a decrease of both the melting temperature as well as the stiffness.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000347921300001	Publication Date	2015-01-05
	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 work is supported by the ESF-Eurographene project CONGRAN, the Flemish Science Foundation (FWO-VI), and the Methusalem Foundation of the Flemish Government. We acknowledge funding from the FWO (Belgium)-MINCyT (Argentina) collaborative research project. We would like to thanks Prof. Douglas E. Spearot [26] for giving us the implemented parameters of Mo-S in LAMMPS. ;			Approved	Most recent IF: 3.836; 2015 IF: 3.736
	Call Number	c:irua:123834			Serial	2909
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