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	Author	Van der Donck, M.; Peeters, F.M.; Van Duppen, B.
	Title	Transport properties of bilayer graphene in a strong in-plane magnetic field			Type	A1 Journal article
	Year	2016	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	93	Issue	93	Pages	115423
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	A strong in-plane magnetic field drastically alters the low-energy spectrum of bilayer graphene by separating the parabolic energy dispersion into two linear Dirac cones. The effect of this dramatic change on the transport properties strongly depends on the orientation of the in-plane magnetic field with respect to the propagation direction of the charge carriers and the angle at which they impinge on the electrostatic potentials. For magnetic fields oriented parallel to the potential boundaries an additional propagating mode that results from the splitting into Dirac cones enhances the transmission probability for charge carriers tunneling through the potentials and increases the corresponding conductance. Our results show that the chiral suppression of transmission at normal incidence, reminiscent of bilayer graphene's 2 pi Berry phase, is turned into a chiral enhancement when the magnetic field increases, thus indicating a transition from a bilayer to a monolayer-like system at normal incidence. Further, we find that the typical transmission resonances stemming from confinement in a potential barrier are shifted to higher energy and are eventually transformed into antiresonances with increasing magnetic field. For magnetic fields oriented perpendicular to the potential boundaries we find a very pronounced transition from a bilayer system to two separated monolayer-like systems with Klein tunneling emerging at certain incident angles symmetric around 0, which also leaves a signature in the conductance. For both orientations of the magnetic field, the transmission probability is still correctly described by pseudospin conservation. Finally, to motivate the large in-plane magnetic field, we show that its energy spectrum can be mimicked by specific lattice deformations such as a relative shift of one of the layers. With this equivalence we introduce the notion of an in-plane pseudomagnetic field.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000372409900006	Publication Date	2016-03-21
	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	11	Open Access
	Notes	; This work was supported by Fonds Wetenschappelijk Onderzoek (FWO-Vl) through an aspirant research grant to M.V.D.D. and B.V.D. ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:133197			Serial	4267
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	Author	Grujić, M.M.; Ezawa, M.; Tadic, M.Z.; Peeters, F.M.
	Title	Tunable skewed edges in puckered structures			Type	A1 Journal article
	Year	2016	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	93	Issue	93	Pages	245413
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We propose a type of edges arising due to the anisotropy inherent in the puckered structure of a honeycomb system such as in phosphorene. Skewed-zigzag and skewed-armchair nanoribbons are semiconducting and metallic, respectively, in contrast to their normal edge counterparts. Their band structures are tunable, and a metal-insulator transition is induced by an electric field. We predict a field-effect transistor based on the edge states in skewed-armchair nanoribbons, where the edge state is gapped by applying arbitrary small electric field E-z. A topological argument is presented, revealing the condition for the emergence of such edge states.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000377802700010	Publication Date	2016-06-16
	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	29	Open Access
	Notes	; This work was supported by the Serbian Ministry of Education, Science and Technological Development, and the Flemish Science Foundation (FWO-Vl). M.E. is thankful for the support by the Grants-in-Aid for Scientific Research from MEXT KAKENHI (Grants No. 25400317 and No. 15H05854). ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:134599			Serial	4268
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	Author	Cabral, L.R.E.; de Aquino, B.R.C.H.T.; de Souza Silva, C.C.; Milošević, M.V.; Peeters, F.M.
	Title	Two-shell vortex and antivortex dynamics in a Corbino superconducting disk			Type	A1 Journal article
	Year	2016	Publication	Physical review : B : condensed matter and materials physics	Abbreviated Journal	Phys Rev B
	Volume	93	Issue	93	Pages	014515
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We examine theoretically the dynamics of two vortex shells in pinning-free superconducting thin disks in the Corbino geometry. In the first considered case, the inner shell is composed of vortices and the outer one of antivortices, corresponding to a state induced by the stray field of an off-plane magnetic dipole placed on top of the superconductor. In the second considered case, both shells comprise vortices induced by a homogeneous external field. We derive the equation of motion for each shell within the Bardeen-Stephen model and study the dynamics analytically by assuming both shells are rigid and commensurate. In both cases, two distinct regimes for vortex shell motion are identified: For low applied currents the entire configuration rotates rigidly, while above a threshold current the shells decouple from each other and rotate at different angular velocities. Analytical expressions for the decoupling current, the recombination time in the decoupled phases, as well as the voltage-current characteristics are presented. Our analytical results are in excellent agreement with numerical molecular dynamics simulations of the full many-vortex problem.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Lancaster, Pa	Editor
	Language		Wos	000368481600003	Publication Date	2016-01-25
	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 Brazilian Science Agencies CAPES, CNPq, and FACEPE under Grants No. APQ-1381-1.05/12, No. APQ 2017-1.05/12, and No. APQ-0598/1.05-08 and by EU-COST Action No. MP1201 and the Research Foundation-Flanders (FWO). ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:131541			Serial	4270
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	Author	Suslu, A.; Wu, K.; Sahin, H.; Chen, B.; Yang, S.; Cai, H.; Aoki, T.; Horzum, S.; Kang, J.; Peeters, F.M.; Tongay, S.;
	Title	Unusual dimensionality effects and surface charge density in 2D Mg(OH)₂			Type	A1 Journal article
	Year	2016	Publication	Scientific reports	Abbreviated Journal	Sci Rep-Uk
	Volume	6	Issue	6	Pages	20525
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	We present two-dimensional Mg(OH)(2) sheets and their vertical heterojunctions with CVD-MoS2 for the first time as flexible 2D insulators with anomalous lattice vibration and chemical and physical properties. New hydrothermal crystal growth technique enabled isolation of environmentally stable monolayer Mg(OH)(2) sheets. Raman spectroscopy and vibrational calculations reveal that the lattice vibrations of Mg(OH)(2) have fundamentally different signature peaks and dimensionality effects compared to other 2D material systems known to date. Sub-wavelength electron energy-loss spectroscopy measurements and theoretical calculations show that Mg(OH)(2) is a 6 eV direct-gap insulator in 2D, and its optical band gap displays strong band renormalization effects from monolayer to bulk, marking the first experimental confirmation of confinement effects in 2D insulators. Interestingly, 2D-Mg(OH)(2) sheets possess rather strong surface polarization (charge) effects which is in contrast to electrically neutral h-BN materials. Using 2D-Mg(OH)(2) sheets together with CVD-MoS2 in the vertical stacking shows that a strong change transfer occurs from n-doped CVD-MoS2 sheets to Mg(OH)(2), naturally depleting the semiconductor, pushing towards intrinsic doping limit and enhancing overall optical performance of 2D semiconductors. Results not only establish unusual confinement effects in 2D-Mg(OH)(2), but also offer novel 2D-insulating material with unique physical, vibrational, and chemical properties for potential applications in flexible optoelectronics.
	Address
	Corporate Author				Thesis
	Publisher	Nature Publishing Group	Place of Publication	London	Editor
	Language		Wos	000369510300001	Publication Date	2016-02-05
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2045-2322	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	4.259	Times cited	39	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). HS is supported by a FWO Pegasus Long Marie Curie Fellowship. JK is supported by a FWO Pegasus-short Marie Curie Fellowship. We acknowledge the use of John M. Cowley Center for High Resolution Electron Microscopy at Arizona State University. ;			Approved	Most recent IF: 4.259
	Call Number	UA @ lucian @ c:irua:131615			Serial	4272
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	Author	Fernández Becerra, V.; Sardella, E.; Peeters, F.M.; Milošević, M.V.
	Title	Vortical versus skyrmionic states in mesoscopic p-wave superconductors			Type	A1 Journal article
	Year	2016	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	93	Issue	93	Pages	014518
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We investigate the superconducting states that arise as a consequence of mesoscopic confinement and a multicomponent order parameter in the Ginzburg-Landau model for p-wave superconductivity. Conventional vortices, but also half-quantum vortices and skyrmions, are found as the applied magnetic field and the anisotropy parameters of the Fermi surface are varied. The solutions are well differentiated by a topological charge that for skyrmions is given by the Hopf invariant and for vortices by the circulation of the superconducting velocity. We revealed several unique states combining vortices and skyrmions, their possible reconfiguration with varied magnetic field, as well as temporal and field-induced transitions between vortical and skyrmionic states.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000369217400004	Publication Date	2016-01-29
	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	28	Open Access
	Notes	; This work was supported by the Research Foundation – Flanders (FWO). E.S. acknowledges support from the Fundacao de Amparo a Pesquisa do Estado de Sao Paulo (FAPESP). ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:131581			Serial	4275
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	Author	Berdiyorov, G.R.; Bahlouli, H.; Peeters, F.M.
	Title	Effect of substitutional impurities on the electronic transport properties of graphene			Type	A1 Journal article
	Year	2016	Publication	Physica. E: Low-dimensional systems and nanostructures	Abbreviated Journal	Physica E
	Volume	84	Issue	84	Pages	22-26
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	Density-functional theory in combination with the nonequilibrium Green's function formalism is used to study the effect of substitutional doping on the electronic transport properties of hydrogen passivated zig-zag graphene nanoribbon devices. B, N and Si atoms are used to substitute carbon atoms located at the center or at the edge of the sample. We found that Si -doping results in better electronic transport as compared to the other substitutions. The transmission spectrum also depends on the location of the substitutional dopants: for single atom doping the largest transmission is obtained for edge substitutions, whereas substitutions in the middle of the sample give larger transmission for double carbon substitutions. The obtained results are explained in terms of electron localization in the system due to the presence of impurities. (C) 2016 Elsevier B.V. All rights reserved.
	Address
	Corporate Author				Thesis
	Publisher	North-Holland	Place of Publication	Amsterdam	Editor
	Language		Wos	000382489600004	Publication Date	2016-05-24
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1386-9477	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	2.221	Times cited	17	Open Access
	Notes	; H.B. and F.M.P. acknowledge the support from King Fahd University of Petroleum and Minerals, Saudi Arabia, under research group project RG1329-1 and RG1329-2. G.R.B. acknowledges fruitful discussions with Dr. M.E. Madjet from Qatar Environment and Energy Research Institute. ;			Approved	Most recent IF: 2.221
	Call Number	UA @ lucian @ c:irua:135699			Serial	4301
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	Author	Sisakht, E.T.; Fazileh, F.; Zare, M.H.; Zarenia, M.; Peeters, F.M.
	Title	Strain-induced topological phase transition in phosphorene and in phosphorene nanoribbons			Type	A1 Journal article
	Year	2016	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	94	Issue	94	Pages	085417
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Using the tight-binding (TB) approximation with inclusion of the spin-orbit interaction, we predict a topological phase transition in the electronic band structure of phosphorene in the presence of axial strains. We derive a low-energy TB Hamiltonian that includes the spin-orbit interaction for bulk phosphorene. Applying a compressive biaxial in-plane strain and perpendicular tensile strain in ranges where the structure is still stable leads to a topological phase transition. We also examine the influence of strain on zigzag phosphorene nanoribbons (zPNRs) and the formation of the corresponding protected edge states when the system is in the topological phase. For zPNRs up to a width of 100 nm the energy gap is at least three orders of magnitude larger than the thermal energy at room temperature.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000381600800004	Publication Date	2016-08-18
	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	76	Open Access
	Notes	; This work was supported by Ministry of Science, Research and Technology, Iran. M.Z. acknowledges support as a postdoctoral fellow of the Flemish Research Foundation (FWO-Vl). ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:135643			Serial	4309
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	Author	Ackerman, M.L.; Kumar, P.; Neek-Amal, M.; Thibado, P.M.; Peeters, F.M.; Singh, S.
	Title	Anomalous dynamical behavior of freestanding graphene membranes			Type	A1 Journal article
	Year	2016	Publication	Physical review letters	Abbreviated Journal	Phys Rev Lett
	Volume	117	Issue	117	Pages	126801
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We report subnanometer, high-bandwidth measurements of the out-of-plane (vertical) motion of atoms in freestanding graphene using scanning tunneling microscopy. By tracking the vertical position over a long time period, a 1000-fold increase in the ability to measure space-time dynamics of atomically thin membranes is achieved over the current state-of-the-art imaging technologies. We observe that the vertical motion of a graphene membrane exhibits rare long-scale excursions characterized by both anomalous mean-squared displacements and Cauchy-Lorentz power law jump distributions.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	New York, N.Y.	Editor
	Language		Wos	000383171800010	Publication Date	2016-09-13
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0031-9007	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	8.462	Times cited	46	Open Access
	Notes	; The authors thank Theodore L. Einstein, Michael F. Shlesinger, and Woodrow L. Shew for their careful reading of the manuscript and insightful comments. This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem Foundation of the Flemish Government. P. M. T. was supported by the Office of Naval Research under Grant No. N00014-10-1-0181 and the National Science Foundation under Grant No. DMR-0855358. M.N.-A. was supported by Iran Science Elites Federation (ISEF) under Grant No. 11/66332. ;			Approved	Most recent IF: 8.462
	Call Number	UA @ lucian @ c:irua:137125			Serial	4347
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	Author	Moldovan, D.; Peeters, F.M.
	Title	Atomic Collapse in Graphene			Type	P1 Proceeding
	Year	2016	Publication	Nanomaterials For Security	Abbreviated Journal
	Volume		Issue		Pages	3-17
	Keywords	P1 Proceeding; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	When the charge Z of an atom exceeds the critical value of 170, it will undergo a process called atomic collapse which triggers the spontaneous creation of electron-positron pairs. The high charge requirements have prevented the observation of this phenomenon with real atomic nuclei. However, thanks to the relativistic nature of the carriers in graphene, the same physics is accessible at a much lower scale. The atomic collapse analogue in graphene is realized using artificial nuclei which can be created via the deposition of impurities on the surface of graphene or using charged vacancies. These supercritically charged artificial nuclei trap electrons in a sequence of quasi-bound states which can be observed experimentally as resonances in the local density of states.
	Address
	Corporate Author				Thesis
	Publisher	Springer	Place of Publication	Dordrecht	Editor
	Language		Wos	000386506200001	Publication Date	2016-07-20
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	978-94-017-7593-9; 978-94-017-7591-5	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor		Times cited	3	Open Access
	Notes	; ;			Approved	Most recent IF: NA
	Call Number	UA @ lucian @ c:irua:138237			Serial	4348
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	Author	Kiymaz, D.; Yagmurcukardes, M.; Tomak, A.; Sahin, H.; Senger, R.T.; Peeters, F.M.; Zareie, H.M.; Zafer, C.
	Title	Controlled growth mechanism of poly (3-hexylthiophene) nanowires			Type	A1 Journal article
	Year	2016	Publication	Nanotechnology	Abbreviated Journal	Nanotechnology
	Volume	27	Issue	27	Pages	455604
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	Synthesis of 1D-polymer nanowires by a self-assembly method using marginal solvents is an attractive technique. While the formation mechanism is poorly understood, this method is essential in order to control the growth of nanowires. Here we visualized the time-dependent assembly of poly (3-hexyl-thiophene-2,5-diyl) (P3HT) nanowires by atomic force microscopy and scanning tunneling microscopy. The assembly of P3HT nanowires was carried out at room temperature by mixing cyclohexanone (CHN), as a poor solvent, with polymer solution in 1,2-dichlorobenzene (DCB). Both pi-pi stacking and planarization, obtained at the mix volume ratio of P3HT (in DCB):CHN (10:7), were considered during the investigation. We find that the length of nanowires was determined by the ordering of polymers in the polymer repetition direction. Additionally, our density functional theory calculations revealed that the presence of DCB and CHN molecules that stabilize the structural distortions due to tail group of polymers was essential for the core-wire formation.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Bristol	Editor
	Language		Wos	000386132600003	Publication Date	2016-10-11
	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	24	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, the High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and the HPC infrastructure of the University of Antwerp (CalcUA), a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules Foundation. HS is supported by a FWO Pegasus-Long Marie Curie Fellowship. HS and RTS acknowledge support from TUBITAK through Project No. 114F397. Also, DA is supported by the Scientific Research Project Fund of Ege University (Project Nr: 12GEE011). ;			Approved	Most recent IF: 3.44
	Call Number	UA @ lucian @ c:irua:138159			Serial	4350
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	Author	Mirzakhani, M.; Zarenia, M.; da Costa, D.R.; Ketabi, S.A.; Peeters, F.M.
	Title	Energy levels of ABC-stacked trilayer graphene quantum dots with infinite-mass boundary conditions			Type	A1 Journal article
	Year	2016	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	94	Issue	94	Pages	165423
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Using the continuum model, we investigate the confined states and the corresponding wave functions of ABC-stacked trilayer graphene (TLG) quantum dots (QDs). First, a general infinite-mass boundary condition is derived and applied to calculate the electron and hole energy levels of a circular QD in both the absence and presence of a perpendicular magnetic field. Our analytical results for the energy spectra agree with those obtained by using the tight-binding model, where a TLG QD is surrounded by a staggered potential. Our findings show that (i) the energy spectrum exhibits intervalley symmetry E-K(e)(m) = -E-K'(h)(m) for the electron (e) and hole (h) states, where m is the angular momentum quantum number, (ii) the zero-energy Landau level (LL) is formed by the magnetic states with m <= 0 for both Dirac valleys, that is different from monolayer and bilayer graphene QD with infinite-mass potential in which only one of the cones contributes, and (iii) groups of three quantum Hall edge states in the tight-binding magnetic spectrum approach the zero LL, which results from the layer symmetry in TLG QDs.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000386168000011	Publication Date	2016-10-19
	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	9	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl), the Brazilian Council for Research (CNPq), the Science without Borders program, PRONEX/FUNCAP, and CAPES foundation. ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:138174			Serial	4353
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	Author	Xiao, Y.M.; Xu, W.; Van Duppen, B.; Peeters, F.M.
	Title	Infrared to terahertz optical conductivity of n-type and p-type monolayer MoS₂ in the presence of Rashba spin-orbit coupling			Type	A1 Journal article
	Year	2016	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	94	Issue	94	Pages	155432
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We investigate the effect of Rashba spin-orbit coupling (SOC) on the optoelectronic properties of n- and p-type monolayer MoS2. The optical conductivity is calculated within the Kubo formalism. We find that the spin-flip transitions enabled by the Rashba SOC result in a wide absorption window in the optical spectrum. Furthermore, we evaluate the effects of the polarization direction of the radiation, temperature, carrier density, and the strength of the Rashba spin-orbit parameter on the optical conductivity. We find that the position, width, and shape of the absorption peak or absorption window can be tuned by varying these parameters. This study shows that monolayer MoS2 can be a promising tunable optical and optoelectronic material that is active in the infrared to terahertz spectral range.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000386097800003	Publication Date	2016-10-18
	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	20	Open Access
	Notes	; Y.M.X. acknowledges financial support from the China Scholarship Council (CSC). This work was also supported by the National Natural Science Foundation of China (Grant No. 11574319), 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. B.V.D. is supported by a Ph.D. fellowship from the Flemish Science Foundation. ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:138175			Serial	4355
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	Author	Yagmurcukardes, M.; Senger, R.T.; Peeters, F.M.; Sahin, H.
	Title	Mechanical properties of monolayer GaS and GaSe crystals			Type	A1 Journal article
	Year	2016	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	94	Issue	94	Pages	245407
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The mechanical properties of monolayer GaS and GaSe crystals are investigated in terms of their elastic constants: in-plane stiffness (C), Poisson ratio (nu), and ultimate strength (sigma(U)) by means of first-principles calculations. The calculated elastic constants are compared with those of graphene and monolayer MoS2. Our results indicate that monolayer GaS is a stiffer material than monolayer GaSe crystals due to the more ionic character of the Ga-S bonds than the Ga-Se bonds. Although their Poisson ratio values are very close to each other, 0.26 and 0.25 for GaS and GaSe, respectively, monolayer GaS is a stronger material than monolayer GaSe due to its slightly higher sU value. However, GaS and GaSe crystals are found to be more ductile and flexible materials than graphene and MoS2. We have also analyzed the band-gap response of GaS and GaSe monolayers to biaxial tensile strain and predicted a semiconductor-metal crossover after 17% and 14% applied strain, respectively, for monolayer GaS and GaSe. In addition, we investigated how the mechanical properties are affected by charging. We found that the flexibility of single layer GaS and GaSe displays a sharp increase under 0.1e/cell charging due to the repulsive interactions between extra charges located on chalcogen atoms. These charging-controllable mechanical properties of single layers of GaS and GaSe can be of potential use for electromechanical applications.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000389503400008	Publication Date	2016-12-05
	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	108	Open Access
	Notes	; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. acknowledges support from Bilim Akademisi-The Science Academy, Turkey under the BAGEP program. R.T.S. acknowledges the support from TUBITAK through project 114F397. ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:139229			Serial	4356
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	Author	Khoeini, F.; Shakouri; Peeters, F.M.
	Title	Peculiar half-metallic state in zigzag nanoribbons of MoS₂ : spin filtering			Type	A1 Journal article
	Year	2016	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	94	Issue	94	Pages	125412
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Layered structures of molybdenum disulfide (MoS2) belong to a new class of two-dimensional (2D) semiconductor materials in which monolayers exhibit a direct band gap in their electronic spectrum. This band gap has recently been shown to vanish due to the presence of metallic edge modes when MoS2 monolayers are terminated by zigzag edges on both sides. Here, we demonstrate that a zigzag nanoribbon of MoS2, when exposed to an external exchange field in combination with a transverse electric field, has the potential to exhibit a peculiar half-metallic nature and thereby allows electrons of only one spin direction to move. The peculiarity of such spin-selective conductors originates from a spin switch near the gap-closing region, so the allowed spin orientation can be controlled by means of an external gate voltage. It is shown that the induced half-metallic phase is resistant to random fluctuations of the exchange field as well as the presence of edge vacancies.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000383238800009	Publication Date	2016-09-09
	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	38	Open Access
	Notes	; ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:137130			Serial	4360
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	Author	Van der Donck, M.; De Beule, C.; Partoens, B.; Peeters, F.M.; Van Duppen, B.
	Title	Piezoelectricity in asymmetrically strained bilayer graphene			Type	A1 Journal article
	Year	2016	Publication	2D materials	Abbreviated Journal	2D Mater
	Volume	3	Issue	3	Pages	035015
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	We study the electronic properties of commensurate faulted bilayer graphene by diagonalizing the one-particle Hamiltonian of the bilayer system in a complete basis of Bloch states of the individual graphene layers. Our novel approach is very general and can be easily extended to any commensurate graphene-based heterostructure. Here, we consider three cases: (i) twisted bilayer graphene, (ii) bilayer graphene where triaxial stress is applied to one layer and (iii) bilayer graphene where uniaxial stress is applied to one layer. We show that the resulting superstructures can be divided into distinct classes, depending on the twist angle or the magnitude of the induced strain. The different classes are distinguished from each other by the interlayer coupling mechanism, resulting in fundamentally different low-energy physics. For the cases of triaxial and uniaxial stress, the individual graphene layers tend to decouple and we find significant charge transfer between the layers. In addition, this piezoelectric effect can be tuned by applying a perpendicular electric field. Finally, we show how our approach can be generalized to multilayer systems.
	Address
	Corporate Author				Thesis
	Publisher	IOP Publishing	Place of Publication	Bristol	Editor
	Language		Wos	000384072500003	Publication Date	2016-08-31
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2053-1583	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	6.937	Times cited	10	Open Access
	Notes	; This work was supported by the Research Foundation-Flanders (FWO-Vl) through aspirant research grants to MVDD, CDB, and BVD. ;			Approved	Most recent IF: 6.937
	Call Number	UA @ lucian @ c:irua:137203			Serial	4361
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	Author	Tomak, A.; Bacaksiz, C.; Mendirek, G.; Sahin, H.; Hur, D.; Gorgun, K.; Senger, R.T.; Birer, O.; Peeters, F.M.; Zareie, H.M.
	Title	Structural changes in a Schiff base molecular assembly initiated by scanning tunneling microscopy tip			Type	A1 Journal article
	Year	2016	Publication	Nanotechnology	Abbreviated Journal	Nanotechnology
	Volume	27	Issue	27	Pages	335601
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	We report the controlled self-organization and switching of newly designed Schiff base (E)-4-((4-(phenylethynyl) benzylidene) amino) benzenethiol (EPBB) molecules on a Au (111) surface at room temperature. Scanning tunneling microscopy and spectroscopy (STM/STS) were used to image and analyze the conformational changes of the EPBB molecules. The conformational change of the molecules was induced by using the STM tip while increasing the tunneling current. The switching of a domain or island of molecules was shown to be induced by the STM tip during scanning. Unambiguous fingerprints of the switching mechanism were observed via STM/STS measurements. Surface-enhanced Raman scattering was employed, to control and identify quantitatively the switching mechanism of molecules in a monolayer. Density functional theory calculations were also performed in order to understand the microscopic details of the switching mechanism. These calculations revealed that the molecular switching behavior stemmed from the strong interaction of the EPBB molecules with the STM tip. Our approach to controlling intermolecular mechanics provides a path towards the bottom-up assembly of more sophisticated molecular machines.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Bristol	Editor
	Language		Wos	000383780500012	Publication Date	2016-07-05
	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	2	Open Access
	Notes	; The authors acknowledge financial support from TUBITAK (PROJECT NO: 112T507). This work was also supported by the Flemish Science Foundation (FWO-Vl). Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid-Infrastructure). HS is supported by an FWO Pegasus Long Marie Curie Fellowship. ;			Approved	Most recent IF: 3.44
	Call Number	UA @ lucian @ c:irua:137155			Serial	4363
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	Author	Yagmurcukardes, M.; Torun, E.; Senger, R.T.; Peeters, F.M.; Sahin, H.
	Title	Mg(OH)₂-WS₂ van der Waals heterobilayer : electric field tunable band-gap crossover			Type	A1 Journal article
	Year	2016	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	94	Issue	94	Pages	195403
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Magnesium hydroxide [Mg(OH)(2)] has a layered brucitelike structure in its bulk form and was recently isolated as a new member of two-dimensional monolayer materials. We investigated the electronic and optical properties of monolayer crystals of Mg(OH)(2) and WS2 and their possible heterobilayer structure by means of first-principles calculations. It was found that both monolayers of Mg(OH)(2) and WS2 are direct-gap semiconductors and these two monolayers form a typical van der Waals heterostructure with a weak interlayer interaction and a type-II band alignment with a staggered gap that spatially separates electrons and holes. We also showed that an out-of-plane electric field induces a transition from a staggered to a straddling-type heterojunction. Moreover, by solving the Bethe-Salpeter equation on top of single-shot G(0)W(0) calculations, we show that the low-energy spectrum of the heterobilayer is dominated by the intralyer excitons of the WS2 monolayer. Because of the staggered interfacial gap and the field-tunable energy-band structure, the Mg(OH)(2)-WS2 heterobilayer can become an important candidate for various optoelectronic device applications in nanoscale.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000386769400007	Publication Date	2016-11-03
	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	38	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 FWOPegasus Long Marie Curie Fellowship. H.S. and R.T.S. acknowledge support from TUBITAK through Project No. 114F397. H.S. acknowledges support from Bilim Akademisi – The Science Academy, Turkey, under the BAGEP program. ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:138205			Serial	4364
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	Author	Yagmurcukardes, M.; Peeters, F.M.; Senger, R.T.; Sahin, H.
	Title	Nanoribbons: From fundamentals to state-of-the-art applications			Type	A1 Journal article
	Year	2016	Publication	Applied physics reviews	Abbreviated Journal	Appl Phys Rev
	Volume	3	Issue	3	Pages	041302
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Atomically thin nanoribbons (NRs) have been at the forefront of materials science and nanoelectronics in recent years. State-of-the-art research on nanoscale materials has revealed that electronic, magnetic, phononic, and optical properties may differ dramatically when their one-dimensional forms are synthesized. The present article aims to review the recent advances in synthesis techniques and theoretical studies on NRs. The structure of the review is organized as follows: After a brief introduction to low dimensional materials, we review different experimental techniques for the synthesis of graphene nanoribbons (GNRs) with their advantages and disadvantages. In addition, theoretical investigations on width and edge-shape-dependent electronic and magnetic properties, functionalization effects, and quantum transport properties of GNRs are reviewed. We then devote time to the NRs of the transition metal dichalcogenides (TMDs) family. First, various synthesis techniques, E-field-tunable electronic and magnetic properties, and edge-dependent thermoelectric performance of NRs of MoS2 and WS2 are discussed. Then, strongly anisotropic properties, growth-dependent morphology, and the weakly width-dependent bandgap of ReS2 NRs are summarized. Next we discuss TMDs having a T-phase morphology such as TiSe2 and stable single layer NRs of mono-chalcogenides. Strong edge-type dependence on characteristics of GaS NRs, width-dependent Seebeck coefficient of SnSe NRs, and experimental analysis on the stability of ZnSe NRs are reviewed. We then focus on the most recently emerging NRs belonging to the class of transition metal trichalcogenides which provide ultra-high electron mobility and highly anisotropic quasi-1D properties. In addition, width-, edge-shape-, and functionalization-dependent electronic and mechanical properties of blackphosphorus, a monoatomic anisotropic material, and studies on NRs of group IV elements (silicene, germanene, and stanene) are reviewed. Observation of substrate-independent quantum well states, edge and width dependent properties, the topological phase of silicene NRs are reviewed. In addition, H-2 concentration-dependent transport properties and anisotropic dielectric function of GeNRs and electric field and strain sensitive I-V characteristics of SnNRs are reviewed. We review both experimental and theoretical studies on the NRs of group III-V compounds. While defect and N-termination dependent conductance are highlighted for boron nitride NRs, aluminum nitride NRs are of importance due to their dangling bond, electric field, and strain dependent electronic and magnetic properties. Finally, superlattice structure of NRs of GaN/AlN, Si/Ge, G/BN, and MoS2/WS2 is reviewed. Published by AIP Publishing.
	Address
	Corporate Author				Thesis
	Publisher	Amer inst physics	Place of Publication	Melville	Editor
	Language		Wos	000390443800013	Publication Date	2016-11-14
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1931-9401	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	13.667	Times cited	63	Open Access
	Notes	; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. acknowledges the support from Bilim Akademisi-The Science Academy, Turkey under the BAGEP program. R.T.S. acknowledges the support from TUBITAK through Project No. 114F397. F.M.P. was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem program. ;			Approved	Most recent IF: 13.667
	Call Number	UA @ lucian @ c:irua:140299			Serial	4457
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	Author	Iyikanat, F.; Senger, R.T.; Peeters, F.M.; Sahin, H.
	Title	Quantum-Transport Characteristics of a p-n Junction on Single-Layer TiS3			Type	A1 Journal article
	Year	2016	Publication	ChemPhysChem : a European journal of chemical physics and physical chemistry	Abbreviated Journal	Chemphyschem
	Volume	17	Issue	17	Pages	3985-3991
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	By using density functional theory and non-equilibrium Green's function-based methods, we investigated the electronic and transport properties of a TiS3 monolayer p-n junction. We constructed a lateral p-n junction on a TiS3 monolayer using Li and F adatoms. An applied bias voltage caused significant variability in the electronic and transport properties of the TiS3 p-n junction. In addition, the spin-dependent current-volt-age characteristics of the constructed TiS3 p-n junction were analyzed. Important device characteristics were found, such as negative differential resistance and rectifying diode behaviors for spin-polarized currents in the TiS3 p-n junction. These prominent conduction properties of the TiS3 p-n junction offer remarkable opportunities for the design of nanoelectronic devices based on a recently synthesized single-layered material.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Weinheim	Editor
	Language		Wos	000389534800018	Publication Date	2016-09-29
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	1439-4235	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	3.075	Times cited	12	Open Access
	Notes	; This work was supported by the bilateral project between TUBITAK (through Grant No. 113T050) and the Flemish Science Foundation (FWO-Vl). The calculations were performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). FI, HS, and RTS acknowledge the support from TUBITAK Project No 114F397. H.S. acknowledges support from Bilim Akademisi-The Science Academy, Turkey under the BAGEP program. ;			Approved	Most recent IF: 3.075
	Call Number	UA @ lucian @ c:irua:140245			Serial	4458
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	Author	Petrovic, M.D.; Peeters, F.M.
	Title	Quantum transport in graphene Hall bars: Effects of vacancy disorder			Type	A1 Journal article
	Year	2016	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	94	Issue	94	Pages	235413
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Using the tight-binding model, we investigate the influence of vacancy disorder on electrical transport in graphene Hall bars in the presence of quantizing magnetic fields. Disorder, induced by a random distribution of monovacancies, breaks the graphene sublattice symmetry and creates states localized on the vacancies. These states are observable in the bend resistance, as well as in the total DOS. Their energy is proportional to the square root of the magnetic field, while their localization length is proportional to the cyclotron radius. At the energies of these localized states, the electron current flows around the monovacancies and, as we show, it can follow unexpected paths depending on the particular arrangement of vacancies. We study how these localized states change with the vacancy concentration, and what are the effects of including the next-nearest-neighbor hopping term. Our results are also compared with the situation when double vacancies are present in the system. Double vacancies also induce localized states, but their energy and magnetic field dependencies are different. Their localization energy scales linearly with the magnetic field, and their localization length appears not to depend on the field strength.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000389574200005	Publication Date	2016-12-14
	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 supported by the Methusalem program of the Flemish government. ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:140237			Serial	4459
Permanent link to this record



	Author	Michel, K.H.; Neek-Amal, M.; Peeters, F.M.
	Title	Static flexural modes and piezoelectricity in 2D and layered crystals			Type	A1 Journal article
	Year	2016	Publication	Physica status solidi: B: basic research	Abbreviated Journal	Phys Status Solidi B
	Volume	253	Issue	253	Pages	2311-2315
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Piezo- and flexoelectricity are manifestations of electromechanical coupling in solids with potential applications in nanoscale materials. Naumov etal. [Phys. Rev. Lett. 102, 217601 (2009)] have shown by first principles calculations that a monolayer BN sheet becomes macroscopically polarized in-plane when in a corrugated state. Here, we investigate the interplay of layer corrugation and in-plane polarization by atomistic lattice dynamics. We treat the coupling between static flexural modes and in-plane atomic ion displacements as an anharmonic effect, similar to the membrane effect that is at the origin of negative thermal expansion in layered crystals. We have derived analytical expressions for the corrugation-induced static in-plane strains and the optical displacements with the resulting polarization response functions. Beyond h-BN, the theory applies to transition metal dichalcogenides and dioxides. Numerical calculations show that the effects are considerably stronger for 2D h-BN than for 2H-MoS2.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Berlin	Editor
	Language		Wos	000390339000002	Publication Date	2016-10-21
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	0370-1972	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	1.674	Times cited	5	Open Access
	Notes	; The authors acknowledge useful discussions with L. Wirtz, A. Molina-Sanchez, and C. Sevik. This work was supported by the ESF-Eurographene project CONGRAN, and the Flemish Science Foundation (FWO-Vl). ;			Approved	Most recent IF: 1.674
	Call Number	UA @ lucian @ c:irua:140309			Serial	4462
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	Author	Milovanović, S.P.; Peeters, F.M.
	Title	Strain controlled valley filtering in multi-terminal graphene structures			Type	A1 Journal article
	Year	2016	Publication	Applied physics letters	Abbreviated Journal	Appl Phys Lett
	Volume	109	Issue	109	Pages	203108
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Valley-polarized currents can be generated by local straining of multi-terminal graphene devices. The pseudo-magnetic field created by the deformation allows electrons from only one valley to transmit, and a current of electrons from a single valley is generated at the opposite side of the locally strained region. We show that valley filtering is most effective with bumps of a certain height and width. Despite the fact that the highest contribution to the polarized current comes from electrons from the lowest sub-band, contributions of other sub-bands are not negligible and can significantly enhance the output current. Published by AIP Publishing.
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000388000000049	Publication Date	2016-11-16
	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	50	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl) and the European Science Foundation (ESF) under the EUROCORES Program EuroGRAPHENE within the project CONGRAN. ;			Approved	Most recent IF: 3.411
	Call Number	UA @ lucian @ c:irua:139165			Serial	4463
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	Author	Heshmati-Moulai, A.; Simchi, H.; Esmaeilzadeh, M.; Peeters, F.M.
	Title	Phase transition and spin-resolved transport in MoS₂ nanoribbons			Type	A1 Journal article
	Year	2016	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	94	Issue	94	Pages	235424
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	The electronic structure and transport properties of monolayer MoS2 are studied using a tight-binding approach coupled with the nonequilibrium Green's function method. A zigzag nanoribbon of MoS2 is conducting due to the intersection of the edge states with the Fermi level that is located within the bulk gap. We show that applying a transverse electric field results in the disappearance of this intersection and turns the material into a semiconductor. By increasing the electric field the band gap undergoes a two stage linear increase after which it decreases and ultimately closes. It is shown that in the presence of a uniform exchange field, this electric field tuning of the gap can be exploited to open low energy domains where only one of the spin states contributes to the electronic conductance. This introduces possibilities in designing spin filters for spintronic applications.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000394546100005	Publication Date	2016-12-20
	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	7	Open Access
	Notes	; ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:141978			Serial	4557
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	Author	Cavalcante, L.S.; Chaves, A.; da Costa, D.R.; Farias, G.A.; Peeters, F.M.
	Title	All-strain based valley filter in graphene nanoribbons using snake states			Type	A1 Journal article
	Year	2016	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	94	Issue	7	Pages	075432
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	A pseudomagnetic field kink can be realized along a graphene nanoribbon using strain engineering. Electron transport along this kink is governed by snake states that are characterized by a single propagation direction. Those pseudomagnetic fields point towards opposite directions in the K and K' valleys, leading to valley polarized snake states. In a graphene nanoribbon with armchair edges this effect results in a valley filter that is based only on strain engineering. We discuss how to maximize this valley filtering by adjusting the parameters that define the stress distribution along the graphene ribbon.
	Address
	Corporate Author				Thesis
	Publisher	American Physical Society	Place of Publication	New York, N.Y	Editor
	Language		Wos	000381889300002	Publication Date	2016-08-23
	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	29	Open Access
	Notes	; Discussions with R. Grassi are gratefully acknowledged. This work was supported by the Brazilian Council for Research (CNPq), under the PRONEX/FUNCAP and Science Without Borders (SWB) programs, CAPES, the Lemann Foundation, and the Flemish Science Foundation (FWO-Vl). ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:144667			Serial	4639
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	Author	Torun, E.; Sahin, H.; Cahangirov, S.; Rubio, A.; Peeters, F.M.
	Title	Anisotropic electronic, mechanical, and optical properties of monolayer WTe2			Type	A1 Journal article
	Year	2016	Publication	Journal of applied physics	Abbreviated Journal	J Appl Phys
	Volume	119	Issue	7	Pages	074307
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Using first-principles calculations, we investigate the electronic, mechanical, and optical properties of monolayer WTe2. Atomic structure and ground state properties of monolayer WTe2 (T-d phase) are anisotropic which are in contrast to similar monolayer crystals of transition metal dichalcogenides, such as MoS2, WS2, MoSe2, WSe2, and MoTe2, which crystallize in the H-phase. We find that the Poisson ratio and the in-plane stiffness is direction dependent due to the symmetry breaking induced by the dimerization of the W atoms along one of the lattice directions of the compound. Since the semimetallic behavior of the T-d phase originates from this W-W interaction (along the a crystallographic direction), tensile strain along the dimer direction leads to a semimetal to semiconductor transition after 1% strain. By solving the Bethe-Salpeter equation on top of single shot G(0)W(0) calculations, we predict that the absorption spectrum of T-d-WTe2 monolayer is strongly direction dependent and tunable by tensile strain. (C) 2016 AIP Publishing LLC.
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000375158000022	Publication Date	2016-02-19
	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	62	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-V1) 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. S.C. and A.R. acknowledge the financial support from the Marie Curie grant FP7-PEOPLE-2013-IEF Project No. 628876, European Research Council (ERC-2010-AdG-267374), Spanish grant (FIS2013-46159-C3-1-P), Grupos Consolidados (IT578-13), and AFOSR Grant No. FA2386-15-1-0006 AOARD 144088, H2020-NMP-2014 project MOSTOPHOS, GA No. SEP-210187476, and COST Action MP1306 (EUSpec). S.C. acknowledges the support from The Scientific and Technological Research Council of Turkey (TUBITAK) under Project No. 115F388. ;			Approved	Most recent IF: 2.068
	Call Number	UA @ lucian @ c:irua:144747			Serial	4640
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	Author	Fernandez, M.S.; Peeters, F.M.; Neek-Amal, M.
	Title	Electric-field-induced structural changes in water confined between two graphene layers			Type	A1 Journal article
	Year	2016	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	94	Issue	4	Pages	045436
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	An external electric field changes the physical properties of polar liquids due to the reorientation of their permanent dipoles. Using molecular dynamics simulations, we predict that an in-plane electric field applied parallel to the channel polarizes water molecules which are confined between two graphene layers, resulting in distinct ferroelectricity and electrical hysteresis. We found that electric fields alter the in-plane order of the hydrogen bonds: Reversing the electric field does not restore the system to the nonpolar initial state, instead a residual dipole moment remains in the system. The square-rhombic structure of 2D ice is transformed into two rhombic-rhombic structures. Our study provides insights into the ferroelectric state of water when confined in nanochannels and shows how this can be tuned by an electric field.
	Address
	Corporate Author				Thesis
	Publisher	American Physical Society	Place of Publication	New York, N.Y	Editor
	Language		Wos	000381485200005	Publication Date	2016-07-27
	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	31	Open Access
	Notes	; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:144684			Serial	4649
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	Author	Aierken, Y.; Leenaerts, O.; Peeters, F.M.
	Title	Intrinsic magnetism in penta-hexa-graphene: A first-principles study			Type	A1 Journal article
	Year	2016	Publication	Physical review B	Abbreviated Journal	Phys Rev B
	Volume	94	Issue	15	Pages	155410
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Recently, several monolayer carbon allotropes have been proposed. The magnetic properties of these metal-free materials are investigated, and we explore a special type of all carbon system having an intrinsic magnetic ground state. The structure is composed of mixing pentagonal and hexagonal rings of carbon atoms, such that the unit cell consists of eleven atoms, where two C atoms each have an unpaired electron each with a local magnetic moment. The antiferromagnetic (AFM) state has a lower energy than the ferromagnetic (FM) one. However, a strain-driven transition to the FM ground state is possible. The application of strain not only lowers the energy of the FM state but it also induces an energy barrier of about 13 meV/(magnetic atom) to protect the FM state from excitation. Our findings based on first-principles calculations will motivate other works on similar metal-free magnetic monolayer materials and will have an impact on their possible applications in spintronic devices.
	Address
	Corporate Author				Thesis
	Publisher	American Physical Society	Place of Publication	New York, N.Y	Editor
	Language		Wos	000385623700006	Publication Date	2016-10-10
	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	13	Open Access
	Notes	; This work was supported by the Fonds Wetenschappelijk Onderzoek (FWO-Vl). The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Research Foundation-Flanders (FWO) and the Flemish Government-department EWI. ;			Approved	Most recent IF: 3.836
	Call Number	UA @ lucian @ c:irua:144641			Serial	4665
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	Author	Çakir, D.; Sevik, C.; Gulseren, O.; Peeters, F.M.
	Title	Mo2C as a high capacity anode material: a first-principles study			Type	A1 Journal article
	Year	2016	Publication	Journal of materials chemistry A : materials for energy and sustainability	Abbreviated Journal	J Mater Chem A
	Volume	4	Issue	16	Pages	6029-6035
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	The adsorption and diffusion of Li, Na, K and Ca atoms on a Mo2C monolayer are systematically investigated by using first principles methods. We found that the considered metal atoms are strongly bound to the Mo2C monolayer. However, the adsorption energies of these alkali and earth alkali elements decrease as the coverage increases due to the enhanced repulsion between the metal ions. We predict a significant charge transfer from the ad-atoms to the Mo2C monolayer, which indicates clearly the cationic state of the metal atoms. The metallic character of both pristine and doped Mo2C ensures a good electronic conduction that is essential for an optimal anode material. Low migration energy barriers are predicted as small as 43 meV for Li, 19 meV for Na and 15 meV for K, which result in the very fast diffusion of these atoms on Mo2C. For Mo2C, we found a storage capacity larger than 400 mA h g(-1) by the inclusion of multilayer adsorption. Mo2C expands slightly upon deposition of Li and Na even at high concentrations, which ensures the good cyclic stability of the atomic layer. The calculated average voltage of 0.68 V for Li and 0.30 V for Na ions makes Mo2C attractive for low charging voltage applications.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication	Cambridge	Editor
	Language		Wos	000374790700033	Publication Date	2016-03-18
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2050-7488; 2050-7496	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	8.867	Times cited	202	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), and HPC infrastructure of the University of Antwerp (CalcUA) a division of the Flemish Supercomputer Center (VSC), which is funded by the Hercules foundation. C. S. acknowledges the support from Turkish Academy of Sciences (TUBA-GEBIP). C. S acknowledges the support from Anadolu University (Grant No. 1407F335). We acknowledge the support from TUBITAK, The Scientific and Technological Research Council of Turkey (Grant No. 115F024). ;			Approved	Most recent IF: 8.867
	Call Number	UA @ lucian @ c:irua:144763			Serial	4669
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	Author	Wu, K.; Torun, E.; Sahin, H.; Chen, B.; Fan, X.; Pant, A.; Wright, D.P.; Aoki, T.; Peeters, F.M.; Soignard, E.; Tongay, S.
	Title	Unusual lattice vibration characteristics in whiskers of the pseudo-one-dimensional titanium trisulfide TiS3			Type	A1 Journal article
	Year	2016	Publication	Nature communications	Abbreviated Journal	Nat Commun
	Volume	7	Issue		Pages	12952
	Keywords	A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
	Abstract	Transition metal trichalcogenides form a class of layered materials with strong in-plane anisotropy. For example, titanium trisulfide (TiS3) whiskers are made out of weakly interacting TiS3 layers, where each layer is made of weakly interacting quasi-one-dimensional chains extending along the b axis. Here we establish the unusual vibrational properties of TiS3 both experimentally and theoretically. Unlike other two-dimensional systems, the Raman active peaks of TiS3 have only out-of-plane vibrational modes, and interestingly some of these vibrations involve unique rigid-chain vibrations and S-S molecular oscillations. High-pressure Raman studies further reveal that the A(g)(S-S) S-S molecular mode has an unconventional negative pressure dependence, whereas other peaks stiffen as anticipated. Various vibrational modes are doubly degenerate at ambient pressure, but the degeneracy is lifted at high pressures. These results establish the unusual vibrational properties of TiS3 with strong in-plane anisotropy, and may have relevance to understanding of vibrational properties in other anisotropic two-dimensional material systems.
	Address
	Corporate Author				Thesis
	Publisher		Place of Publication		Editor
	Language		Wos	000385444300004	Publication Date	2016-09-22
	Series Editor		Series Title		Abbreviated Series Title
	Series Volume		Series Issue		Edition
	ISSN	2041-1723	ISBN		Additional Links	UA library record; WoS full record; WoS citing articles
	Impact Factor	12.124	Times cited	50	Open Access
	Notes	; S.T. acknowledges support from the National Science Foundation (DMR-1552220) and (CMMI-1561839). F.M.P., H.S. and E.T. were supported by the Flemish Science Foundation (FWO-Vl). Computational resources were partially provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e Infrastructure). H.S. acknowledges support from Bilim Akademisi-The Science Academy, Turkey under the BAGEP programme. F.P. acknowledges the funding from Flemish Science Foundation (FWO-Vl). K.W. acknowledges helpful discussions with H. Cai, W. Kong and X. Meng. We gratefully acknowledge the use of facilities within the LeRoy Eyring Center for Solid State Science at Arizona State University. ;			Approved	Most recent IF: 12.124
	Call Number	UA @ lucian @ c:irua:144662			Serial	4700
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	Author	Berdiyorov, G.R.; Mortazavi, B.; Ahzi, S.; Peeters, F.M.; Khraisheh, M.K.
	Title	Effect of straining graphene on nanopore creation using Si cluster bombardment: A reactive atomistic investigation			Type	A1 Journal article
	Year	2016	Publication	Journal of applied physics	Abbreviated Journal	J Appl Phys
	Volume	120	Issue	120	Pages	225108
	Keywords	A1 Journal article; Condensed Matter Theory (CMT)
	Abstract	Graphene nanosheets have recently received a revival of interest as a new class of ultrathin, high-flux, and energy-efficient sieving membranes because of their unique two-dimensional and atomically thin structure, good flexibility, and outstanding mechanical properties. However, for practical applications of graphene for advanced water purification and desalination technologies, the creation of well controlled, high-density, and subnanometer diameter pores becomes a key factor. Here, we conduct reactive force-field molecular dynamics simulations to study the effect of external strain on nanopore creation in the suspended graphene by bombardment with Si clusters. Depending on the size and energy of the clusters, different kinds of topography were observed in the graphene sheet. In all the considered conditions, tensile strain results in the creation of nanopores with regular shape and smooth edges. On the contrary, compressive strain increases the elastic response of graphene to irradiation that leads to the formation of net-like defective structures with predominantly carbon atom chains. Our findings show the possibility of creating controlled nanopores in strained graphene by bombardment with Si clusters. Published by AIP Publishing.
	Address
	Corporate Author				Thesis
	Publisher	American Institute of Physics	Place of Publication	New York, N.Y.	Editor
	Language		Wos	000391535900022	Publication Date	2016-12-15
	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	; ;			Approved	Most recent IF: 2.068
	Call Number	UA @ lucian @ c:irua:141451			Serial	4554
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