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	Author	Scarabelli, L.; Schumacher, M.; Jimenez de Aberasturi, D.; Merkl, J.‐P.; Henriksen‐Lacey, M.; Milagres de Oliveira, T.; Janschel, M.; Schmidtke, C.; Bals, S.; Weller, H.; Liz‐Marzán, L.M.
	Title	Encapsulation of Noble Metal Nanoparticles through Seeded Emulsion Polymerization as Highly Stable Plasmonic Systems			Type	A1 Journal article
	Year	2019	Publication	Advanced functional materials	Abbreviated Journal	Adv Funct Mater
	Volume	29	Issue	29	Pages	1809071
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	The implementation of plasmonic nanoparticles in vivo remains hindered by important limitations such as biocompatibility, solubility in biological fluids, and physiological stability. A general and versatile protocol is presented, based on seeded emulsion polymerization, for the controlled encapsulation of gold and silver nanoparticles. This procedure enables the encapsulation of single nanoparticles as well as nanoparticle clusters inside a protecting polymer shell. Specifically, the efficient coating of nanoparticles of both metals is demonstrated, with final dimensions ranging between 50 and 200 nm, i.e., sizes of interest for bio-applications. Such hybrid nanocomposites display extraordinary stability in high ionic strength and oxidizing environments, along with high cellular uptake, and low cytotoxicity. Overall, the prepared nanostructures are promising candidates for plasmonic applications under biologically relevant conditions.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000467109100024	Publication Date	2019-02-11
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1616-301X	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	12.124	Times cited	19	Open Access	OpenAccess
	Notes	L.S. and M.S. contributed equally to this work. This work was supported by the Spanish MINECO (Grant MAT2017-86659-R), by the German Research Foundation (DFG, Grant LA 2901/1-1) and by the European Research Council (Grant 335078 COLOURATOM to S.B). The authors acknowledge funding from the European Commission Grant (EUSMI 731019 to S.B., L.M.L.-M). L.S. acknowledges funding from the American-Italian Cancer Foundation through a Post-Doctoral Research Fellowship. D.J.d.A. thanks MINECO for a Juan de la Cierva fellowship (IJCI-2015-24264). J.P.M. was financed by Verband der Chemischen Industrie e.V. (VCI). The authors thank Dr. Artur Feld, Dr. Andreas Kornowski and Stefan Werner (Institute of Physical Chemistry, University of Hamburg) for their support.			Approved	Most recent IF: 12.124
	Call Number	EMAT @ emat @UA @ admin @ c:irua:160710			Serial	5190
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	Author	Wang, F.; Gao, T.; Zhang, Q.; Hu, Z.-Y.; Jin, B.; Li, L.; Zhou, X.; Li, H.; Van Tendeloo, G.; Zhai, T.
	Title	Liquid-alloy-assisted growth of 2D ternaryGa₂In₄S₉ toward high-performance UV photodetection			Type	A1 Journal article
	Year	2019	Publication	Advanced materials	Abbreviated Journal	Adv Mater
	Volume	31	Issue	2	Pages	1806306
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	2D ternary systems provide another degree of freedom of tuning physical properties through stoichiometry variation. However, the controllable growth of 2D ternary materials remains a huge challenge that hinders their practical applications. Here, for the first time, by using a gallium/indium liquid alloy as the precursor, the synthesis of high-quality 2D ternary Ga2In4S9 flakes of only a few atomic layers thick (approximate to 2.4 nm for the thinnest samples) through chemical vapor deposition is realized. Their UV-light-sensing applications are explored systematically. Photodetectors based on the Ga2In4S9 flakes display outstanding UV detection ability (R-lambda = 111.9 A W-1, external quantum efficiency = 3.85 x 10(4)%, and D* = 2.25 x 10(11) Jones@360 nm) with a fast response speed (tau(ring) approximate to 40 ms and tau(decay) approximate to 50 ms). In addition, Ga2In4S9-based phototransistors exhibit a responsivity of approximate to 10(4) A W-1@360 nm above the critical back-gate bias of approximate to 0 V. The use of the liquid alloy for synthesizing ultrathin 2D Ga2In4S9 nanostructures may offer great opportunities for designing novel 2D optoelectronic materials to achieve optimal device performance.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000455111100013	Publication Date	2018-11-09
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0935-9648	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	19.791	Times cited	29	Open Access	Not_Open_Access
	Notes	; F.K.W., T.G, and Q.Z. contributed equally to this work. The authors acknowledge the support from National Nature Science Foundation of China (21825103, 51727809, 51472097, 91622117, and 51872069), National Basic Research Program of China (2015CB932600), and the Fundamental Research Funds for the Central Universities (2017KFKJXX007, 2015ZDTD038, 2017III055, and 2018III039GX). The authors thank the Analytical and Testing Centre of Huazhong University of Science and Technology. ;			Approved	Most recent IF: 19.791
	Call Number	UA @ admin @ c:irua:156756			Serial	5254
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	Author	Li, L.; Liao, Z.; Gauquelin, N.; Minh Duc Nguyen; Hueting, R.J.E.; Gravesteijn, D.J.; Lobato, I.; Houwman, E.P.; Lazar, S.; Verbeeck, J.; Koster, G.; Rijnders, G.
	Title	Epitaxial stress-free growth of high crystallinity ferroelectric PbZr_0.52Ti_0.48O₃ on GaN/AlGaN/Si(111) substrate			Type	A1 Journal article
	Year	2018	Publication	Advanced Materials Interfaces	Abbreviated Journal	Adv Mater Interfaces
	Volume	5	Issue	2	Pages	1700921
	Keywords	A1 Journal article; Electron microscopy for materials research (EMAT)
	Abstract	<script type='text/javascript'>document.write(unpmarked('Due to its physical properties gallium-nitride (GaN) is gaining a lot of attention as an emerging semiconductor material in the field of high-power and high-frequency electronics applications. Therefore, the improvement in the performance and/or perhaps even extension in functionality of GaN based devices would be highly desirable. The integration of ferroelectric materials such as lead-zirconate-titanate (PbZrxTi1-xO3) with GaN has a strong potential to offer such an improvement. However, the large lattice mismatch between PZT and GaN makes the epitaxial growth of Pb(Zr1-xTix)O-3 on GaN a formidable challenge. This work discusses a novel strain relaxation mechanism observed when MgO is used as a buffer layer, with thicknesses down to a single unit cell, inducing epitaxial growth of high crystallinity Pb(Zr0.52Ti0.48)O-3 (PZT) thin films. The epitaxial PZT films exhibit good ferroelectric properties, showing great promise for future GaN device applications.'));
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000423173800005	Publication Date	2017-11-27
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2196-7350	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.279	Times cited	15	Open Access	Not_Open_Access
	Notes	; L.L., Z.L.L., and N.G. contributed equally to this work. L.L. acknowledges financial support from Nano Next NL (Grant no. 7B 04). The authors acknowledge NXP for providing the GaN/AlGaN/Si (111) wafer. N.G. acknowledges funding from the Geconcentreerde Onderzoekacties (GOA) project “Solarpaint” of the University of Antwerp and J.V. acknowledges funding from the Research Foundation Flanders (FWO, Belgium) project 42/FA070100/6088 “nieuwe eigenschappen in complexe Oxides.” N.G. acknowledges the EUROTAPES project (FP7-NMP.2011.2.2-1 Grant no. 280432) which partly funded this study. ;			Approved	Most recent IF: 4.279
	Call Number	UA @ lucian @ c:irua:148427UA @ admin @ c:irua:148427			Serial	4872
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	Author	Liao, Z.; Gauquelin, N.; Green, R.J.; Macke, S.; Gonnissen, J.; Thomas, S.; Zhong, Z.; Li, L.; Si, L.; Van Aert, S.; Hansmann, P.; Held, K.; Xia, J.; Verbeeck, J.; Van Tendeloo, G.; Sawatzky, G.A.; Koster, G.; Huijben, M.; Rijnders, G.
	Title	Thickness dependent properties in oxide heterostructures driven by structurally induced metal-oxygen hybridization variations			Type	A1 Journal article
	Year	2017	Publication	Advanced functional materials	Abbreviated Journal	Adv Funct Mater
	Volume	27	Issue	17	Pages	1606717
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Thickness-driven electronic phase transitions are broadly observed in different types of functional perovskite heterostructures. However, uncertainty remains whether these effects are solely due to spatial confinement, broken symmetry, or rather to a change of structure with varying film thickness. Here, this study presents direct evidence for the relaxation of oxygen-2p and Mn-3d orbital (p-d) hybridization coupled to the layer-dependent octahedral tilts within a La2/3Sr1/3MnO3 film driven by interfacial octahedral coupling. An enhanced Curie temperature is achieved by reducing the octahedral tilting via interface structure engineering. Atomically resolved lattice, electronic, and magnetic structures together with X-ray absorption spectroscopy demonstrate the central role of thickness-dependent p-d hybridization in the widely observed dimensionality effects present in correlated oxide heterostructures.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000400449200011	Publication Date	2017-03-15
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1616-301x	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	12.124	Times cited	55	Open Access
	Notes	M.H., G.K., and G.R. acknowledge funding from DESCO program of the Dutch Foundation for Fundamental Research on Matter (FOM) with financial support from the Netherlands Organization for Scientific Research (NWO). This work was funded by the European Union Council under the 7th Framework Program (FP7) Grant No. NMP3-LA-2010-246102 IFOX. J.V. and S.V.A. acknowledge financial support from the Research Foundation Flanders (FWO, Belgium) through project fundings (Grant Nos. G.0044.13N, G.0374.13N, G.0368.15N, and G.0369.15N). The Qu-Ant-EM microscope was partly funded by the Hercules fund from the Flemish Government. N.G. acknowledges funding from the European Research Council under the 7th Framework Program (FP7), ERC Starting Grant No. 278510 VORTEX. N.G., J.G., S.V.A., and J.V. acknowledge financial support from the European Union under the Seventh Framework Program under a contract for an Integrated Infrastructure Initiative (Reference No. 312483-ESTEEM2). The Canadian work was supported by NSERC and the Max Planck-UBC Centre for Quantum Materials. Some experiments for this work were performed at the Canadian Light Source, which was funded by the Canada Foundation for Innovation, NSERC, the National Research Council of Canada, the Canadian Institutes of Health Research, the Government of Saskatchewan, Western Economic Diversification Canada, and the University of Saskatchewan.			Approved	Most recent IF: 12.124
	Call Number	UA @ admin @ c:irua:152640			Serial	5367
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	Author	Shah, N.A.; Li, L.L.; Mosallanejad, V.; Peeters, F.M.; Guo, G.-P.
	Title	Transport characteristics of multi-terminal pristine and defective phosphorene systems			Type	A1 Journal article
	Year	2019	Publication	Nanotechnology	Abbreviated Journal	Nanotechnology
	Volume	30	Issue	45	Pages	455705
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	Atomic vacancies and nanopores act as local scattering centers and modify the transport properties of charge carriers in phosphorene nanoribbons (PNRs). We investigate the influence of such atomic defects on the electronic transport of multi-terminal PNR. We use the non-equilibrium Green's function approach within the tight-binding framework to calculate the transmission coefficient and the conductance. Terminals induce band mixing resulting in oscillations in the conductance. In the presence of atomic vacancies and nanopores the conductance between non-axial terminals exhibit constructive scattering, which is in contrast to mono-axial two-terminal systems where the conductance exhibits destructive scattering. This can be understood from the spatial local density of states of the transport modes in the system. Our results provide fundamental insights into the electronic transport in PNR-based multi-terminal systems and into the ability of atomic defects and nanopores through tuning the transport properties.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000483049100001	Publication Date	2019-08-07
	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	7	Open Access
	Notes	; This work was supported by the National Key Research and Development Program of China (Grant No. 2016YFA0301700), the NNSFC (Grant No. 11625419), the Strategic Priority Research Program of the CAS (Grant Nos. XDB24030601 and XDB30000000), the Anhui initiative in Quantum information Technologies (Grants No. AHY080000), and the Flemish Science Foundation (FWO-Vl). This work was also supported by the Chinese Academy of Sciences and the World Academy of Science for the advancement of science in developing countries. ;			Approved	Most recent IF: 3.44
	Call Number	UA @ admin @ c:irua:162760			Serial	5429
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	Author	Kong, X.; Li, L.; Peeters, F.M.
	Title	Graphene-based heterostructures with moire superlattice that preserve the Dirac cone: a first-principles study			Type	A1 Journal article
	Year	2019	Publication	Journal of physics : condensed matter	Abbreviated Journal	J Phys-Condens Mat
	Volume	31	Issue	25	Pages	255302
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	In van der Waals heterostructures consisting of graphene and a substrate, lattice mismatch often leads to a moire pattern with a huge supercell, preventing its treatment within first- principles calculations. Previous theoretical works considered mostly simple stacking models such as AB, AA with straining the lattice of graphene to match that of the substrate. Here, we propose a moire superlattice build from graphene and porous graphene or graphyne like monolayers, having a lower interlayer binding energy, needing little strain in order to match the lattices. In contrast to the results from the simple stacking models, the present ab initio calculations for the moire superlattices show different properties in lattice structure, energy, and band structures. For example, the Dirac cone at the K point is preserved and a linear energy dispersion near the Fermi level is obtained.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000464184300001	Publication Date	2019-03-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0953-8984	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.649	Times cited	4	Open Access
	Notes	; This work is supported by the Collaborative Innovation Center of Quantum Matter, the Fonds voor Wetenschappelijk Onderzoek (FWO-Vl) and the FLAG-ERA project TRANS-2D-TMD. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation-Flanders (FWO) and the Flemish Government-department EWI, and the National Supercomputing Center in Tianjin, funded by the Collaborative Innovation Center of Quantum Matter. ;			Approved	Most recent IF: 2.649
	Call Number	UA @ admin @ c:irua:159314			Serial	5215
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	Author	Kong, X.; Li, L.; Peeters, F.M.
	Title	Topological Dirac semimetal phase in <tex> $Ge_xSn_y alloys			Type	A1 Journal article
	Year	2018	Publication	Applied physics letters	Abbreviated Journal	Appl Phys Lett
	Volume	112	Issue	25	Pages	251601
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Recently, two stable allotropes (germancite and stancite) for the group IV elements (Ge and Sn) with a staggered layered dumbell structure were proposed to be three-dimensional (3D) topological Dirac semimetals [Phys. Rev. B 93, 241117 (2016)]. A pair of Dirac points is on the rotation axis away from the time-reversal invariant momentum, and the stability of the 3D bulk Dirac points is protected by the C-3 rotation symmetry. Here, we use the first principles calculations to investigate GexSny alloys which share the same rhombohedral crystal structure with the space group of D-3d(6). Six GexSny alloys are predicted to be energetically and dynamically stable, where (x, y) = (8, 6) and (6, 8) and the alpha and beta phases of (10, 4) and (4, 10). Our results demonstrate that all the six GexSny alloys are topological Dirac semimetals. The different nontrivial surface states and surface Fermi arcs are identified. Our work will substantially enrich the family of 3D Dirac semimetals which are within the reach of experimental realization. Published by AIP Publishing.
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000435987400013	Publication Date	2018-06-18
	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	8	Open Access
	Notes	; This work was supported by the Collaborative Innovation Center of Quantum Matter, the Fonds voor Wetenschappelijk Onderzoek (FWO-VI), and the FLAG-ERA Project TRANS 2D TMD. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation – Flanders (FWO) and the Flemish Government – department EWI, and the National Supercomputing Center in Tianjin, funded by the Collaborative Innovation Center of Quantum Matter. ;			Approved	Most recent IF: 3.411
	Call Number	UA @ lucian @ c:irua:151970UA @ admin @ c:irua:151970			Serial	5045
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	Author	Chen, Q.; Li, L.L.; Peeters, F.M.
	Title	Inner and outer ring states of MoS2 quantum rings : energy spectrum, charge and spin currents			Type	A1 Journal article
	Year	2019	Publication	Journal of applied physics	Abbreviated Journal	J Appl Phys
	Volume	125	Issue	24	Pages	244303
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We investigate the energy levels and persistent currents of MoS2 quantum rings having different shapes and edge types in the presence of a perpendicular magnetic field by means of the tight-binding approach. We find states localized at the inner and outer boundaries of the ring. These energy levels exhibit different magnetic field dependences for the inner and outer ring states due to their different localization properties. They both exhibit the usual Aharanov-Bohm oscillations but with different oscillation periods. In the presence of spin-orbit coupling, we show distinct spin and charge persistent currents for inner and outer ring states. We find well-defined spin currents with negligibly small charge currents. This is because the local currents of spin-up and -down states flow in opposite directions.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000474439600026	Publication Date	2019-06-25
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-8979; 1089-7550	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.068	Times cited	10	Open Access
	Notes	; This work was supported by the Hunan Provincial Natural Science Foundation of China (Nos. 2015JJ2040, 2018JJ2080, and 2018JJ4047), the National Natural Science Foundation of China (NNSFC) (No. 51502087), the Scientific Research Fund of Hunan Provincial Education Department (Nos. 15A042, 15B056, and 17B060), and the Flemish Science Foundation (FWO-VI). ;			Approved	Most recent IF: 2.068
	Call Number	UA @ admin @ c:irua:161309			Serial	5417
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	Author	Li, L.L.; Peeters, F.M.
	Title	Strain engineered linear dichroism and Faraday rotation in few-layer phosphorene			Type	A1 Journal article
	Year	2019	Publication	Applied physics letters	Abbreviated Journal	Appl Phys Lett
	Volume	114	Issue	24	Pages	243102
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We investigate theoretically the linear dichroism and the Faraday rotation of strained few-layer phosphorene, where strain is applied uniaxially along the armchair or zigzag direction of the phosphorene lattice. We calculate the optical conductivity tensor of uniaxially strained few-layer phosphorene by means of the Kubo formula within the tight-binding approach. We show that the linear dichroism and the Faraday rotation of few-layer phosphorene can be significantly modulated by the applied strain. The modulation depends strongly on both the magnitude and direction of strain and becomes more pronounced with increasing number of phosphorene layers. Our results are relevant for mechano-optoelectronic applications based on optical absorption and Hall effects in strained few-layer phosphorene.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000472599100029	Publication Date	2019-06-17
	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	11	Open Access
	Notes	; This work was financially supported by the Flemish Science Foundation (FWO-Vl) and by the FLAG-ERA Project TRANS-2D-TMD. ;			Approved	Most recent IF: 3.411
	Call Number	UA @ admin @ c:irua:161327			Serial	5428
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	Author	Li, L.L.; Xu, W.; Peeters, F.M.
	Title	Intrinsic optical anisotropy of [001]-grown short-period InAs/GaSb superlattices			Type	A1 Journal article
	Year	2010	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	82	Issue	23	Pages	235422-235422,10
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We theoretically investigate the intrinsic optical anisotropy or polarization induced by the microscopic interface asymmetry (MIA) in no-common-atom (NCA) InAs/GaSb superlattices (SLs) grown along the [001] direction. The eight-band K⋅P model is used to calculate the electronic band structures and incorporates the MIA effect. A Boltzmann equation approach is employed to calculate the optical properties. We found that in NCA InAs/GaSb SLs, the MIA effect causes a large in-plane optical anisotropy for linearly polarized light and the largest anisotropy occurs for light polarized along the [110] and [11̅ 0] directions. The relative difference between the optical-absorption coefficient for [110]-polarized light and that for [11̅ 0]-polarized light is found to be larger than 50%. The dependence of the in-plane optical anisotropy on temperature, photoexcited carrier density, and layer width is examined in detail. This study is important for optical devices which require the polarization control and selectivity.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000286768800007	Publication Date	2010-12-13
	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 partly by the Flemish Science Foundation (FWO-VL), the Belgium Science Policy (IAP), the NSF of China (Grants No. 10664006, No. 10504036, and No. 90503005), Special Funds of 973 Project of China (Grant No. 2005CB623603), and Knowledge Innovation Program of the Chinese Academy of Sciences. ;			Approved	Most recent IF: 3.836; 2010 IF: 3.774
	Call Number	UA @ lucian @ c:irua:88909			Serial	1717
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	Author	Zhao, C.X.; Xu, W.; Li, L.L.; Zhang, C.; Peeters, F.M.
	Title	Terahertz plasmon-polariton modes in graphene driven by electric field inside a Fabry-Perot cavity			Type	A1 Journal article
	Year	2015	Publication	Journal of applied physics	Abbreviated Journal	J Appl Phys
	Volume	117	Issue	117	Pages	223104
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We present a theoretical study on plasmon-polariton modes in graphene placed inside an optical cavity and driven by a source-to-drain electric field. The electron velocity and electron temperature are determined by solving self-consistently the momentum-and energy-balance equations in which electron interactions with impurities, acoustic-, and optic-phonons are included. Based on many-body self-consistent field theory, we develop a tractable approach to study plasmon-polariton in an electron gas system. We find that when graphene is placed inside a Fabry-Perot cavity, two branches of the plasmon-polariton modes can be observed and these modes are very much optic-or plasmon-like. The frequencies of these modes depend markedly on driving electric field especially at higher resonant frequency regime. Moreover, the plasmon-polariton frequency in graphene is in terahertz (THz) bandwidth and can be tuned by changing the cavity length, gate voltage, and driving electric field. This work is pertinent to the application of graphene-based structures as tunable THz plasmonic 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	000356176100004	Publication Date	2015-06-10
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-8979;1089-7550;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.068	Times cited	13	Open Access
	Notes	; This work was supported by the Ministry of Science and Technology of China (Grant No. 2011YQ130018), Department of Science and Technology of Yunnan Province, and by the Chinese Academy of Sciences. F.M.P. was a specially appointed Professor for foreign expert at the Chinese Academy of Sciences. ;			Approved	Most recent IF: 2.068; 2015 IF: 2.183
	Call Number	c:irua:127076			Serial	3507
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	Author	Zhang, R.; Wu, Z.; Li, X.J.; Li, L.L.; Chen, Q.; Li, Y.-M.; Peeters, F.M.
	Title	Fano resonances in bilayer phosphorene nanoring			Type	A1 Journal article
	Year	2018	Publication	Nanotechnology	Abbreviated Journal	Nanotechnology
	Volume	29	Issue	21	Pages	215202
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	Tunable transport properties and Fano resonances are predicted in a circular bilayer phosphorene nanoring. The conductance exhibits Fano resonances with varying incident energy and applied perpendicular magnetic field. These Fano resonance peaks can be accurately fitted with the well known Fano curves. When a magnetic field is applied to the nanoring, the conductance oscillates periodically with magnetic field which is reminiscent of the Aharonov-Bohm effect. Fano resonances are tightly related to the discrete states in the central nanoring, some of which are tunable by the magnetic field.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Bristol	Editor
	Language		Wos	000428920200001	Publication Date	2018-03-08
	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	4	Open Access
	Notes	; This work was supported by Grant No. 2017YFA0303400 from the National Key R&D Program of China, the Flemish Science Foundation, the grants No. 2016YFE0110000, No. 2015CB921503, and No. 2016YFA0202300 from the MOST of China, the NSFC (Grants Nos. 11504366, 11434010, 61674145 and 61774168) and CAS (Grants No. QYZDJ-SSW-SYS001). ;			Approved	Most recent IF: 3.44
	Call Number	UA @ lucian @ c:irua:150713UA @ admin @ c:irua:150713			Serial	4968
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	Author	Li, L.L.; Moldovan, D.; Vasilopoulos, P.; Peeters, F.M.
	Title	Aharonov-Bohm oscillations in phosphorene quantum rings			Type	A1 Journal article
	Year	2017	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	95	Issue	20	Pages	205426
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The Aharonov-Bohm (AB) effect in square phosphorene quantum rings, with armchair and zigzag edges, is investigated using the tight-binding method. The energy spectra and wave functions of such rings, obtained as a function of the magnetic flux Phi threading the ring, are strongly influenced by the ringwidthW, an in-plane electric field E-p, and a side-gating potential V-g. Compared to a square dot, the ring shows an enhanced confinement due to its inner edges and an interedge coupling along the zigzag direction, both of which strongly affect the energy spectrum and the wave functions. The energy spectrum that is gapped consists of a regular part, of conduction (valence) band states, that shows the usual AB oscillations in the higher-(lower-) energy region, and of edge states, in the gap, that exhibit no AB oscillations. As the width W decreases, the AB oscillations become more distinct and regular and their period is close to Phi(0)/2, where the flux quantum Phi(0) = h/e is the period of an ideal circular ring (W -> 0). Both the electric field E-p and the side-gating potential V-g reduce the amplitude of the AB oscillations. The amplitude can be effectively tuned by E-p or V-g and exhibits an anisotropic behavior for different field directions or side-gating configurations.
	Address
	Corporate Author				Thesis
	Publisher	American Physical Society	Place of Publication	New York, N.Y	Editor
	Language		Wos	000402003700010	Publication Date	2017-05-23
	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	16	Open Access
	Notes	; This work was financially supported by the Chinese Academy of Sciences, the Flemish Science Foundation (FWO-V1), and by the Canadian NSERC Grant No. OGP0121756 (P.V.). ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:144267			Serial	4638
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	Author	Kong, X.; Li, L.; Liang, L.; Peeters, F.M.; Liu, X.-J.
	Title	The magnetic, electronic, and light-induced topological properties in two-dimensional hexagonal FeX₂ (X=Cl, Br, I) monolayers			Type	A1 Journal article
	Year	2020	Publication	Applied Physics Letters	Abbreviated Journal	Appl Phys Lett
	Volume	116	Issue	19	Pages	192404-192405
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Using Floquet-Bloch theory, we propose to realize chiral topological phases in two-dimensional (2D) hexagonal FeX2 (X=Cl, Br, I) monolayers under irradiation of circularly polarized light. Such 2D FeX2 monolayers are predicted to be dynamically stable and exhibit both ferromagnetic and semiconducting properties. To capture the full topological physics of the magnetic semiconductor under periodic driving, we adopt ab initio Wannier-based tight-binding methods for the Floquet-Bloch bands, with the light-induced bandgap closings and openings being obtained as the light field strength increases. The calculations of slabs with open boundaries show the existence of chiral edge states. Interestingly, the topological transitions with branches of chiral edge states changing from zero to one and from one to two by tuning the light amplitude are obtained, showing that the topological Floquet phase of high Chern number can be induced in the present Floquet-Bloch systems. Published under license by AIP Publishing.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000533500900001	Publication Date	2020-05-11
	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	4	Times cited	13	Open Access
	Notes	; This work was supported by the Ministry of Science and Technology of China (MOST) (Grant No. 2016YFA0301604), the National Natural Science Foundation of China (NSFC) (Nos. 11574008, 11761161003, 11825401, and 11921005), the Strategic Priority Research Program of Chinese Academy of Science (Grant No. XDB28000000), the Fonds voor Wetenschappelijk Onderzoek (FWO-Vl), and the FLAG-ERA Project TRANS 2D TMD. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation-Flanders (FWO) and the Flemish Government-Department EWI-and the National Supercomputing Center in Tianjin, funded by the Collaborative Innovation Center of Quantum Matter. This research also used resources of the Compute and Data Environment for Science (CADES) at the Oak Ridge National Laboratory, which was supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725. X.K. and L.L. also acknowledge the work conducted at the Center for Nanophase Materials Sciences, which is a U.S. Department of Energy Office of Science User Facility. ;			Approved	Most recent IF: 4; 2020 IF: 3.411
	Call Number	UA @ admin @ c:irua:169496			Serial	6623
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	Author	Li, L.L.; Xu, W.; Peeters, F.M.
	Title	Optical conductivity of topological insulator thin films			Type	A1 Journal article
	Year	2015	Publication	Journal of applied physics	Abbreviated Journal	J Appl Phys
	Volume	117	Issue	117	Pages	175305
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We present a detailed theoretical study on the optoelectronic properties of topological insulator thin film (TITFs). The k . p approach is employed to calculate the energy spectra and wave functions for both the bulk and surface states in the TITF. With these obtained results, the optical conductivities induced by different electronic transitions among the bulk and surface states are evaluated using the energy-balance equation derived from the Boltzmann equation. We find that for Bi2Se3-based TITFs, three characteristic regimes for the optical absorption can be observed. (i) In the low radiation frequency regime (photon energy (h) over bar omega < 200 meV), the free-carrier absorption takes place due to intraband electronic transitions. An optical absorption window can be observed. (ii) In the intermediate radiation frequency regime (200 < (h) over bar omega < 300 meV), the optical absorption is induced mainly by interband electronic transitions from surface states in the valance band to surface states in the conduction band and an universal value sigma(0) = e(2) / (8<(h)over bar>) for the optical conductivity can be obtained. (iii) In the high radiation frequency regime ((h) over bar omega > 300 meV), the optical absorption can be achieved via interband electronic transitions from bulk and surface states in the valance band to bulk and surface states in the conduction band. A strong absorption peak can be observed. These interesting findings indicate that optical measurements can be applied to identify the energy regimes of bulk and surface states in the TITF. (C) 2015 AIP Publishing LLC.
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000354984100615	Publication Date	2015-05-06
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0021-8979;1089-7550;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.068	Times cited	9	Open Access
	Notes	; This work was supported by the National Natural Science Foundation of China (Grant No. 11304316), Ministry of Science and Technology of China (Grant No. 2011YQ130018), Department of Science and Technology of Yunnan Province, and by the Chinese Academy of Sciences. ;			Approved	Most recent IF: 2.068; 2015 IF: 2.183
	Call Number	c:irua:126412			Serial	2473
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	Author	Li, L.L.; Moldovan, D.; Xu, W.; Peeters, F.M.
	Title	Electronic properties of bilayer phosphorene quantum dots in the presence of perpendicular electric and magnetic fields			Type	A1 Journal article
	Year	2017	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	96	Issue	15	Pages	155425
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Using the tight-binding approach, we investigate the electronic properties of bilayer phosphorene (BLP) quantum dots (QDs) in the presence of perpendicular electric and magnetic fields. Since BLP consists of two coupled phosphorene layers, it is of interest to examine the layer-dependent electronic properties of BLP QDs, such as the electronic distributions over the two layers and the so-produced layer-polarization features, and to see how these properties are affected by the magnetic field and the bias potential. We find that in the absence of a bias potential only edge states are layer polarized while the bulk states are not, and the layer-polarization degree (LPD) of the unbiased edge states increases with increasing magnetic field. However, in the presence of a bias potential both the edge and bulk states are layer polarized, and the LPD of the bulk (edge) states depends strongly (weakly) on the interplay of the bias potential and the interlayer coupling. At high magnetic fields, applying a bias potential renders the bulk electrons in a BLP QD to be mainly distributed over the top or bottom layer, resulting in layer-polarized bulk Landau levels (LLs). In the presence of a large bias potential that can drive a semiconductor-to-semimetal transition in BLP, these bulk LLs exhibit different magnetic-field dependences, i.e., the zeroth LLs exhibit a linearlike dependence on the magnetic field while the other LLs exhibit a square-root-like dependence.
	Address
	Corporate Author				Thesis
	Publisher	American Physical Society	Place of Publication	New York, N.Y	Editor
	Language		Wos	000412699800005	Publication Date	2017-10-10
	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	28	Open Access
	Notes	; This work was financially supported by the Flemish Science Foundation (FWO-Vl), the National Natural Science Foundation of China (Grant No. 11574319), and the Chinese Academy of Sciences. ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:146686			Serial	4782
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	Author	Li, L.L.; Partoens, B.; Peeters, F.M.
	Title	Tuning the electronic properties of gated multilayer phosphorene : a self-consistent tight-binding study			Type	A1 Journal article
	Year	2018	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	97	Issue	15	Pages	155424
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	By taking account of the electric-field-induced charge screening, a self-consistent calculation within the framework of the tight-binding approach is employed to obtain the electronic band structure of gated multilayer phosphorene and the charge densities on the different phosphorene layers. We find charge density and screening anomalies in single-gated multilayer phosphorene and electron-hole bilayers in dual-gated multilayer phosphorene. Due to the unique puckered lattice structure, both intralayer and interlayer charge screenings are important in gated multilayer phosphorene. We find that the electric-field tuning of the band structure of multilayer phosphorene is distinctively different in the presence and absence of charge screening. For instance, it is shown that the unscreened band gap of multilayer phosphorene decreases dramatically with increasing electric-field strength. However, in the presence of charge screening, the magnitude of this band-gap decrease is significantly reduced and the reduction depends strongly on the number of phosphorene layers. Our theoretical results of the band-gap tuning are compared with recent experiments and good agreement is found.
	Address
	Corporate Author				Thesis
	Publisher	American Physical Society	Place of Publication	New York, N.Y	Editor
	Language		Wos	000430459400005	Publication Date	2018-04-20
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9969; 2469-9950	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	26	Open Access
	Notes	; This work was financially supported by the Flemish Science Foundation (FWO-Vl). ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:150752UA @ admin @ c:irua:150752			Serial	4988
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	Author	Li, L.; Kong, X.; Chen, X.; Li, J.; Sanyal, B.; Peeters, F.M.
	Title	Monolayer 1T-LaN₂ : Dirac spin-gapless semiconductor of p-state and Chern insulator with a high Chern number			Type	A1 Journal article
	Year	2020	Publication	Applied Physics Letters	Abbreviated Journal	Appl Phys Lett
	Volume	117	Issue	14	Pages	143101
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Two-dimensional transition-metal dinitrides have attracted considerable attention in recent years due to their rich magnetic properties. Here, we focus on rare-earth-metal elements and propose a monolayer of lanthanum dinitride with a 1T structural phase, 1T-LaN2. Using first-principles calculations, we systematically investigated the structure, stability, magnetism, and band structure of this material. It is a flexible and stable monolayer exhibiting a low lattice thermal conductivity, which is promising for future thermoelectric devices. The monolayer shows the ferromagnetic ground state with a spin-polarized band structure. Two linear spin-polarized bands cross at the Fermi level forming a Dirac point, which is formed by the p atomic orbitals of the N atoms, indicating that monolayer 1T-LaN2 is a Dirac spin-gapless semiconductor of p-state. When the spin-orbit coupling is taken into account, a large nontrivial indirect bandgap (86/354meV) can be opened at the Dirac point, and three chiral edge states are obtained, corresponding to a high Chern number of C=3, implying that monolayer 1T-LaN2 is a Chern insulator. Importantly, this kind of band structure is expected to occur in more monolayers of rare-earth-metal dinitride with a 1T structural phase.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000578551800001	Publication Date	2020-10-06
	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	4	Times cited	13	Open Access
	Notes	; This work was supported by the Natural Science Foundation of Hebei Province (Grant No. A2020202031), the FLAG-ERA project TRANS2DTMD, the Swedish Research Council project grant (No. 2016-05366), and the Swedish Research Links program grant (No. 2017-05447). The resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation-Flanders (FWO) and the Flemish Government, and Swedish National Infrastructure for Computing (SNIC). A portion of this research (Xiangru Kong) was conducted at the Center for Nanophase Materials Sciences, which is a DOE Office of Science User Facility. Xin Chen thanks the China scholarship council for financial support from the China Scholarship Council (CSC, No. 201606220031). ;			Approved	Most recent IF: 4; 2020 IF: 3.411
	Call Number	UA @ admin @ c:irua:172674			Serial	6564
Permanent link to this record



	Author	Li, L.L.; Bacaksiz, C.; Nakhaee, M.; Pentcheva, R.; Peeters, F.M.; Yagmurcukardes, M.
	Title	Single-layer Janus black arsenic-phosphorus (b-AsP): optical dichroism, anisotropic vibrational, thermal, and elastic properties			Type	A1 Journal article
	Year	2020	Publication	Physical Review B	Abbreviated Journal	Phys Rev B
	Volume	101	Issue	13	Pages	134102-134109
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	By using density functional theory (DFT) calculations, we predict a puckered, dynamically stable Janus single-layer black arsenic-phosphorus (b-AsP), which is composed of two different atomic sublayers, arsenic and phosphorus atoms. The calculated phonon spectrum reveals that Janus single-layer b-AsP is dynamically stable with either pure or coupled optical phonon branches arising from As and P atoms. The calculated Raman spectrum indicates that due to the relatively strong P-P bonds, As atoms have no contribution to the highfrequency optical vibrations. In addition, the orientation-dependent isovolume heat capacity reveals anisotropic contributions of LA and TA phonon branches to the low-temperature thermal properties. Unlike pristine single layers of b-As and b-P, Janus single-layer b-AsP exhibits additional out-of-plane asymmetry which leads to important consequences for its electronic, optical, and elastic properties. In contrast to single-layer b-As, Janus single-layer b-AsP is found to possess a direct band gap dominated by the P atoms. Moreover, real and imaginary parts of the dynamical dielectric function, including excitonic effects, reveal the highly anisotropic optical feature of the Janus single-layer. A tight-binding (TB) model is also presented for Janus single-layer b-AsP, and it is shown that, with up to seven nearest hoppings, the TB model reproduces well the DFT band structure in the low-energy region around the band gap. This TB model can be used in combination with the Green's function approach to study, e.g., quantum transport in finite systems based on Janus single-layer b-AsP. Furthermore, the linear-elastic properties of Janus single-layer b-AsP are investigated, and the orientation-dependent in-plane stiffness and Poisson ratio are calculated. It is found that the Janus single layer exhibits strong in-plane anisotropy in its Poisson ratio much larger than that of single-layer b-P. This Janus single layer is relevant for promising applications in optical dichroism and anisotropic nanoelasticity.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000524531900001	Publication Date	2020-04-09
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9969; 2469-9950	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.7	Times cited	30	Open Access
	Notes	; This work was supported by the German Science Foundation (DFG) within SFB/TRR80 (project G3) and the FLAGERA project TRANS-2D-TMD. M.Y. was supported by a postdoctoral fellowship from the Flemish Science Foundation (FWO-Vl). Computational resources were provided by the Flemish Supercomputer Center (VSC) and Leibniz Supercomputer Centrum (project pr87ro). ;			Approved	Most recent IF: 3.7; 2020 IF: 3.836
	Call Number	UA @ admin @ c:irua:168554			Serial	6602
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	Author	Xu, W.; Dong, H.M.; Li, L.L.; Yao, J.Q.; Vasilopoulos, P.; Peeters, F.M.
	Title	Optoelectronic properties of graphene in the presence of optical phonon scattering			Type	A1 Journal article
	Year	2010	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	82	Issue	12	Pages	125304-125304,9
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We study in detail the optoelectronic properties of graphene. Considering the electron interactions with photons and phonons, we employ the mass- and energy-balance equations to self-consistently evaluate the photoinduced carrier densities, the optical conductance, and the transmission coefficient in the presence of a linearly polarized radiation field. We demonstrate that the photoinduced carrier densities increase around the electron-photon-phonon resonant transition. They depend strongly on the radiation intensity and frequency, temperature, and dark carrier density. For short-wavelength radiation (L<3 μm), we obtain the universal optical conductance σ0=e2/(4ℏ). Importantly, there exists an optical-absorption window in the radiation wavelength range 4100 μm, which is induced by different transition energies required for interband and intraband optical absorption. The position and width of this window depend sensitively on the temperature and the carrier density of the system. These theoretical results are in line with recent experimental findings and indicate that graphene exhibits important features not only in the visible regime but also in the midinfrared bandwidth.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000281516500009	Publication Date	2010-09-03
	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	28	Open Access
	Notes	; This work was supported by the Chinese Academy of Sciences, National Natural Science Foundation of China, and Department of Science and Technology of Yunnan Province. ;			Approved	Most recent IF: 3.836; 2010 IF: 3.774
	Call Number	UA @ lucian @ c:irua:84260			Serial	2496
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	Author	Han, F.W.; Xu, W.; Li, L.L.; Zhang, C.; Dong, H.M.; Peeters, F.M.
	Title	Electronic and transport properties of n-type monolayer black phosphorus at low temperatures			Type	A1 Journal article
	Year	2017	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	95	Issue	95	Pages	115436
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We present a detailed theoretical study of the electronic and transport properties of monolayer black phosphorus (BP). This study is motivated by recent experimental activities in investigating n-type few-layer BP systems. The electron density of states, the screening length, and the low-temperature electron mobility are calculated for monolayer BP (MLBP). In particular, the electron transport mobilities along the armchair and zigzag directions are examined on the basis of the momentum-balance equation derived from a semiclassical Boltzmann equation. The anisotropic electron mobilities in MLBP along different directions are demonstrated where the electron-impurity scattering is considered. Furthermore, we compare the results obtained from two electronic band structures of MLBP and find that the simplified model can describe quite rightly the electronic and transport properties of MLBP. This study is relevant to the application of few-layer BP based electronic systems as advanced electronic devices.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000399140700012	Publication Date	2017-03-27
	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	12	Open Access
	Notes	National Natural Science Foundation of China, 11574319 11304316 11304317 11604380 ; Ministry of Science and Technology of the People's Republic of China, 2011YQ130018 ; Chinese Academy of Sciences;			Approved	Most recent IF: 3.836
	Call Number	CMT @ cmt @ c:irua:142431			Serial	4564
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	Author	Yu, Y.; Xie, X.; Liu, X.; Li, J.; Peeters, F.M.; Li, L.
	Title	Two-dimensional semimetal states in transition metal trichlorides : a first-principles study			Type	A1 Journal article
	Year	2022	Publication	Applied physics letters	Abbreviated Journal	Appl Phys Lett
	Volume	121	Issue	11	Pages	112405-112407
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The two-dimensional (2D) transition metal trihalide (TMX3, X = Cl, Br, I) family has attracted considerable attention in recent years due to the realization of CrCl3, CrBr3, and CrI3 monolayers. Up to now, the main focus of the theoretically predicted TMX3 monolayers has been on the Chern insulator states, which can realize the quantum anomalous Hall effect. Here, using first-principles calculations, we theoretically demonstrate that the stable OsCl3 monolayer has a ferromagnetic ground state and a spin-polarized Dirac point without spin-orbit coupling (SOC), which disappears in the band structure of a Janus OsBr1.5Cl1.5 monolayer. We find that OsCl3 exhibits in-plane magnetization when SOC is included. By manipulating the magnetization direction along the C-2 symmetry axis of the OsCl3 structure, a gapless half-Dirac semimetal state with SOC can be achieved, which is different from the gapped Chern insulator state. Both semimetal states of OsCl3 monolayer without and with SOC exhibit a linear half-Dirac point (twofold degenerate) with high Fermi velocities. The achievement of the 2D semimetal state with SOC is expected to be found in other TMX3 monolayers, and we confirm it in a TiCl3 monolayer. This provides a different perspective to study the band structure with SOC of the 2D TMX3 family.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000863219400003	Publication Date	2022-09-15
	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
	Impact Factor	4	Times cited		Open Access	OpenAccess
	Notes				Approved	Most recent IF: 4
	Call Number	UA @ admin @ c:irua:191541			Serial	7223
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	Author	Yan, X.F.; Chen, Q.; Li, L.L.; Guo, H.Z.; Peng, J.Z.; Peeters, F.M.
	Title	High performance piezotronic spin transistors using molybdenum disulfide nanoribbon			Type	A1 Journal article
	Year	2020	Publication	Nano Energy	Abbreviated Journal	Nano Energy
	Volume	75	Issue		Pages	104953
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	Two-dimensional (2D) materials are promising candidates for atomic-scale piezotronics and piezophototronics. Quantum edge states show fascinating fundamental physics such as nontrivial topological behavior and hold promising practical applications for low-power electronic devices. Here, using the tight-binding approach and quantum transport simulations, we investigate the piezotronic effect on the spin polarization of edge states in a zigzag-terminated monolayer MoS2 nanoribbon. We find that the strain-induced piezoelectric potential induces a phase transition of edge states from metal to semiconductor. However, in the presence of exchange field, edge states become semi-metallic with significant spin splitting and polarization that can be tuned by external strain. We show that quantum transport conductance exhibits a 100% spin polarization over a wide range of strain magnitudes. This effect is used in a propose prototype of piezotronic spin transistor. Our results provide a fundamental understanding of the piezotronic effect on edge states in zigzag monolayer MoS2 nanoribbons and are relevant for designing high-performance piezotronic spin devices.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000560729200011	Publication Date	2020-05-24
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2211-2855	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	17.6	Times cited	17	Open Access
	Notes	; This work was supported by Hunan Provincial Natural Science Foundation of China (Nos. 2015JJ2040, 2018JJ2078), Scientific Research Fund of Hunan Provincial Education Department (19A106), and the Funeral Service Foundation (FWO-VI). ;			Approved	Most recent IF: 17.6; 2020 IF: 12.343
	Call Number	UA @ admin @ c:irua:171123			Serial	6535
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	Author	Cui, Z.; Hao, Y.; Jafarzadeh, A.; Li, S.; Bogaerts, A.; Li, L.
	Title	The adsorption and decomposition of SF6 over defective and hydroxylated MgO surfaces: A DFT study			Type	A1 Journal article
	Year	2023	Publication	Surfaces and interfaces	Abbreviated Journal
	Volume	36	Issue		Pages	102602
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Plasma degradation is one of the most effective methods for the abatement of greenhouse gas sulfur hexafluoride (SF6). To evaluate the potential of MgO as a catalyst in plasma degradation, we investigate the catalytic properties of MgO on SF6 adsorption and activation by density functional theory (DFT) where the O-defective and hydroxylated surfaces are considered as two typical plasma-generated surfaces. Our results show that perfect MgO (001) and (111) surfaces cannot interact with SF6 and only physical adsorption happens. In case of Odefective MgO surfaces, the O vacancy is the most stable adsorption site. SF6 undergoes a decomposition to SF5 and F over the O-defective MgO (001) surface and undergoes an elongation of the bottom S-F bond over the Odefective (111) surface. Besides, SF6 shows a physically adsorption at the stepsite of the MgO (001) surface, accompanied by small changes in its bond angle and length. Furthermore, SF6 is found to be physically and chemically adsorbed over 0.5 and 1.0 ML (monolayer) H-covered O-terminated MgO (111) surfaces, respectively. The SF6 molecule undergoes a self-decomposition on the 1.0 ML hydroxylated surface via a surface bonding process. This study shows that defective and hydroxylated MgO surfaces have the surface capacities for SF6 activation, which shows that MgO has potential as packing material in SF6 waste treatment in packed-bed plasmas.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000916285000001	Publication Date	2022-12-24
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2468-0230	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.2	Times cited		Open Access	OpenAccess
	Notes	National Natural Science Foundation of China, 52207155 ; Fonds Wetenschappelijk Onderzoek; Vlaams Supercomputer Centrum; Vlaamse regering;			Approved	Most recent IF: 6.2; 2023 IF: NA
	Call Number	PLASMANT @ plasmant @c:irua:194364			Serial	7244
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	Author	Li, L.L.; Moldovan, D.; Xu, W.; Peeters, F.M.
	Title	Electric-and magnetic-field dependence of the electronic and optical properties of phosphorene quantum dots			Type	A1 Journal article
	Year	2017	Publication	Nanotechnology	Abbreviated Journal	Nanotechnology
	Volume	28	Issue	8	Pages	085702
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	Recently, black phosphorus quantum dots were fabricated experimentally. Motivated by these experiments, we theoretically investigate the electronic and optical properties of rectangular phosphorene quantum dots (RPQDs) in the presence of an in-plane electric field and a perpendicular magnetic field. The energy spectra and wave functions of RPQDs are obtained numerically using the tight-binding approach. We find edge states within the band gap of the RPQD which are well separated from the bulk states. In an undoped RPQD and for in-plane polarized light, due to the presence of well-defined edge states, we find three types of optical transitions which are between the bulk states, between the edge and bulk states, and between the edge states. The electric and magnetic fields influence the bulk-to-bulk, edge-to-bulk, and edge-to- edge transitions differently due to the different responses of bulk and edge states to these fields.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Bristol	Editor
	Language		Wos	000403100700001	Publication Date	2017-01-03
	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	32	Open Access
	Notes	; This work was financially supported by the China Scholarship Council (CSC), the Flemish Science Foundation (FWO-Vl), the National Natural Science Foundation of China (Grant Nos. 11304316 and 11574319), and by the Chinese Academy of Sciences (CAS). ;			Approved	Most recent IF: 3.44
	Call Number	UA @ lucian @ c:irua:144325			Serial	4648
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	Author	Chen, Q.; Li, L.L.; Peeters, F.M.
	Title	Magnetic field dependence of electronic properties of MoS₂ quantum dots with different edges			Type	A1 Journal article
	Year	2018	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	97	Issue	8	Pages	085437
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Using the tight-binding approach, we investigate the energy spectrum of square, triangular, and hexagonal MoS2 quantum dots (QDs) in the presence of a perpendicular magnetic field. Novel edge states emerge in MoS2 QDs, which are distributed over the whole edge which we call ring states. The ring states are robust in the presence of spin-orbit coupling (SOC). The corresponding energy levels of the ring states oscillate as a function of the perpendicular magnetic field which are related to Aharonov-Bohm oscillations. Oscillations in the magnetic field dependence of the energy levels and the peaks in the magneto-optical spectrum emerge (disappear) as the ring states are formed (collapsed). The period and the amplitude of the oscillation decrease with the size of the MoS2 QDs.
	Address
	Corporate Author				Thesis
	Publisher	American Physical Society	Place of Publication	New York, N.Y	Editor
	Language		Wos	000426042800009	Publication Date	2018-02-26
	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	18	Open Access
	Notes	; Q. Chen acknowledges financial support from the (China Scholarship Council (CSC)). This work was also supported by Hunan Provincial Natural Science Foundation of China (Grant No. 2015JJ2040) and by the Scientific Research Fund of Hunan Provincial Education Department (Grant No. 15A042). Additional support from the FLAG-ERA TRANS-2D-TMD is acknowledged. ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:149905UA @ admin @ c:irua:149905			Serial	4941
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	Author	Yue-Feng, Z.; Chao, W.; Wang, W.-Z.; Li, L.; Hao, S.; Tao, S.; Jie, P.
	Title	Numerical simulation on particle density and reaction pathways in methane needle-plane discharge plasma at atmospheric pressure			Type	A1 Journal article
	Year	2018	Publication	Wuli xuebao	Abbreviated Journal	Acta Phys Sin-Ch Ed
	Volume	67	Issue	8	Pages	085202
	Keywords	A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
	Abstract	Methane needle-plane discharge has practical application prospect and scientific research significance since methane conversion heavy oil hydrogenation is formed by coupling methane needle-plane discharge with heavy oil hydrogenation, which can achieve high-efficient heavy oil hydrogenation and increase the yields of high value-added light olefins. In this paper, a two-dimensional fluid model is built up for numerically simulating the methane needle-plane discharge plasma at atmospheric pressure. Spatial and axial distributions of electric intensity, electron temperature and particle densities are obtained. Reaction yields are summarized and crucial pathways to produce various kinds of charged and neutral particles are found out. Simulation results indicate that axial evolutions of CH3+ and CH4+ densities, electric intensity and electron temperature are similar and closely related. The CH5+ and C2H5+ densities first increase and then decrease along the axial direction. The CH3 and H densities have nearly identical spatial and axial distributions. Particle density distributions of CH2, C2H4 and C2H5 are obviously different in the area near the cathode but comparatively resemblant in the positive column region. The CH3+ and CH4+ are produced by electron impact ionizations between electrons and CH4. The CH5+ and C2H5+ are respectively generated by molecular impact dissociations between CH3+ and CH4 and between CH4+ and CH4. Electron impact decomposition between electrons and CH4 is a dominated reaction to produce CH3, CH2, CH and H. The reactions between CH2 and CH4 and between electrons and C2H4 are critical pathways to produce C2H4 and C2H2, respectively. In addition, the yields of electron impact decomposition reactions between electrons and CH4 and reactions between CH2 and CH4 account for 52.15% and 47.85% of total yields of H-2 respectively.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000443194600017	Publication Date	0000-00-00
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1000-3290	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	0.624	Times cited		Open Access	Not_Open_Access
	Notes				Approved	Most recent IF: 0.624
	Call Number	UA @ lucian @ c:irua:153771			Serial	5120
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	Author	Li, L.L.; Peeters, F.M.
	Title	Quantum transport in defective phosphorene nanoribbons : effects of atomic vacancies			Type	A1 Journal article
	Year	2018	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	97	Issue	7	Pages	075414
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Defects are almost inevitably present in realistic materials and defective materials are expected to exhibit very different properties than their nondefective (perfect) counterparts. Here, using a combination of the tight-binding approach and the scattering matrix formalism, we investigate the electronic transport properties of defective phosphorene nanoribbons (PNRs) containing atomic vacancies. We find that for both armchair PNRs (APNRs) and zigzag PNRs (ZPNRs), single vacancies can create quasilocalized states, which can affect their conductance. With increasing vacancy concentration, three different transport regimes are identified: ballistic, diffusive, and Anderson localized ones. In particular, ZPNRs that are known to be metallic due to the presence of edge states become semiconducting: edge conductance vanishes and transport gap appears due to Anderson localization. Moreover, we find that for a fixed vacancy concentration, both APNRs and ZPNRs of narrower width and/or longer length are more sensitive to vacancy disorder than their wider and/or shorter counterparts, and that for the same ribbon length and width, ZPNRs are more sensitive to vacancy disorder than APNRs.
	Address
	Corporate Author				Thesis
	Publisher	American Physical Society	Place of Publication	New York, N.Y	Editor
	Language		Wos	000424901800006	Publication Date	2018-02-13
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9969; 2469-9950	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	30	Open Access
	Notes	; This work was financially supported by the Flemish Science Foundation (FWO-Vl), the FLAG-ERA TRANS 2D TMD, and by the Chinese Academy of Sciences (CAS). ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:149255UA @ admin @ c:irua:149255			Serial	4946
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	Author	Li, L.L.; Zarenia, M.; Xu, W.; Dong, H.M.; Peeters, F.M.
	Title	Exciton states in a circular graphene quantum dot: Magnetic field induced intravalley to intervalley transition			Type	A1 Journal article
	Year	2017	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	95	Issue	95	Pages	045409
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The magnetic-field dependence of the energy spectrum, wave function, binding energy, and oscillator strength of exciton states confined in a circular graphene quantum dot (CGQD) is obtained within the configuration interaction method. We predict that (i) excitonic effects are very significant in the CGQD as a consequence of a combination of geometric confinement, magnetic confinement, and reduced screening; (ii) two types of excitons (intravalley and intervalley) are present in the CGQD because of the valley degree of freedom in graphene; (iii) the intravalley and intervalley exciton states display different magnetic-field dependencies due to the different electron-hole symmetries of the single-particle energy spectra; (iv) with increasing magnetic field, the exciton ground state in the CGQD undergoes an intravalley to intervalley transition accompanied by a change of angular momentum; (v) the exciton binding energy does not increase monotonically with the magnetic field due to the competition between geometric and magnetic confinements; and (vi) the optical transitions of the intervalley and intravalley excitons can be tuned by the magnetic field, and valley-dependent excitonic transitions can be realized in a CGQD.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000391856000006	Publication Date	2017-01-12
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2469-9950;2469-9969;	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.836	Times cited	14	Open Access
	Notes	; This work was financially supported by the China Scholarship Council (CSC), the Flemish Science Foundation (FWO-Vl), the National Natural Science Foundation of China (Grants No. 11304316, No. 11574319, and No. 11604380), and by the Chinese Academy of Sciences (CAS). ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:141444			Serial	4555
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	Author	Benetti, G.; Cavaliere, E.; Canteri, A.; Landini, G.; Rossolini, G.M.; Pallecchi, L.; Chiodi, M.; Van Bael, M.J.; Winckelmans, N.; Bals, S.; Gavioli, L.
	Title	Direct synthesis of antimicrobial coatings based on tailored bi-elemental nanoparticles			Type	A1 Journal article
	Year	2017	Publication	APL materials	Abbreviated Journal	Apl Mater
	Volume	5	Issue	5	Pages	036105
	Keywords	A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
	Abstract	Ultrathin coatings based on bi-elemental nanoparticles (NPs) are very promising to limit the surface-related spread of bacterial pathogens, particularly in nosocomial environments. However, tailoring the synthesis, composition, adhesion to substrate, and antimicrobial spectrum of the coating is an open challenge. Herein, we report on a radically new nanostructured coating, obtained by a one-step gas-phase deposition technique, and composed of bi-elemental Janus type Ag/Ti NPs. The NPs are characterized by a cluster-in-cluster mixing phase with metallic Ag nano-crystals embedded in amorphous TiO2 and present a promising antimicrobial activity including also multidrug resistant strains. We demonstrate the flexibility of the method to tune the embedded Ag nano-crystals dimension, the total relative composition of the coating, and the substrate type, opening the possibility of tailoring the dimension, composition, antimicrobial spectrum, and other physical/chemical properties of such multi-elemental systems. This work is expected to significantly spread the range of applications of NPs coatings, not only as an effective tool in the prevention of healthcare-associated infections but also in other technologically relevant fields like sensors or nano-/micro joining.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000398951000014	Publication Date	2017-03-20
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2166-532X	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.335	Times cited	21	Open Access	OpenAccess
	Notes	We thank Urs Gfeller for the XRF measurements, Francesco Banfi for valuable discussions on the manuscript and Giulio Viano for his valuable support in the microbiological analysis. The authors acknowledge the financial support of Universita Cattolica del Sacro Cuore through D.2.2 and D.3.1 grants and from the European Union through the 7th Framework Program (FP7) under a contract for an Integrated Infrastructure Initiative (Reference No. 312483 ESTEEM2). REFERENCES			Approved	Most recent IF: 4.335
	Call Number	EMAT @ emat @ c:irua:141723UA @ admin @ c:irua:141723			Serial	4479
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