| Records |
| Author |
Kang, J.; Sahin, H.; Peeters, F.M. |
| Title |
Mechanical properties of monolayer sulphides : a comparative study between MoS2, HfS2 and TiS3 |
Type |
A1 Journal article |
| Year |
2015 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
| Volume |
17 |
Issue |
17 |
Pages  |
27742-27749 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
The in-plane stiffness (C), Poisson's ratio (nu), Young's modulus and ultimate strength (sigma) along two different crystallographic orientations are calculated for the single layer crystals: MoS2, HfS2 and TiS3 in 1H, 1T and monoclinic phases. We find that MoS2 and HfS2 have isotropic in-plane stiffnesses of 124.24 N m(-1) and 79.86 N m(-1), respectively. While for TiS3 the in-plane stiffness is highly anisotropic due to its monoclinic structure, with C-x = 83.33 N m(-1) and C-y = 133.56 N m(-1) (x and y are parallel to its longer and shorter in-plane lattice vectors.). HfS2 which is in the 1T phase has the smallest anisotropy in its ultimate strength, whereas TiS3 in the monoclinic phase has the largest. Along the armchair direction MoS2 has the largest sigma of 23.48 GPa, whereas along y TiS3 has the largest sigma of 18.32 GPa. We have further analyzed the band gap response of these materials under uniaxial tensile strain, and find that they exhibit different behavior. Along both armchair and zigzag directions, the band gap of MoS2 (HfS2) decreases (increases) as strain increases, and the response is almost isotropic. For TiS3, the band gap decreases when strain is along x, while if strain is along y, the band gap increases first and then decreases beyond a threshold strain value. The different characteristics observed in these sulphides with different structures shed light on the relationship between the structure and properties, which is useful for applications in nanotechnology. |
| Address |
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| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Cambridge |
Editor |
|
| Language |
|
Wos |
000363193800055 |
Publication Date |
2015-09-25 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1463-9076 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.123 |
Times cited |
83 |
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 Super-computer Center (VSC), which is funded by the Hercules foundation. H.S. is supported by a FWO Pegasus-Long Marie Curie Fellowship, and J.K. by a FWO Pegasus-Short Marie Curie Fellowship. ; |
Approved |
Most recent IF: 4.123; 2015 IF: 4.493 |
| Call Number |
UA @ lucian @ c:irua:129478 |
Serial |
4204 |
| Permanent link to this record |
| |
|
| |
| Author |
Badalov, S.V.; Yagmurcukardes, M.; Peeters, F.M.; Sahin, H. |
| Title |
Enhanced stability of single-layer w-Gallenene through hydrogenation |
Type |
A1 Journal article |
| Year |
2018 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
| Volume |
122 |
Issue |
49 |
Pages |
28302-28309 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
| Abstract |
Using density functional theory based first-principles calculations, the effect of surface hydrogenation on the structural, dynamical, electronic, and mechanical properties of monolayer washboard-gallenene (w-gallenene) is investigated. It is found that the dynamically stabilized strained monolayer of w-gallenene has a metallic nonmagnetic ground state. Both one-sided and two-sided hydrogenations of w-gallenene suppress its dynamical instability even when unstrained. Unlike one-sided hydrogenated monolayer w-gallenene (os-w-gallenene), two-sided hydrogenated monolayer w-gallenene (ts-w-gallenene) possesses the same crystal structure as w-gallenene. Electronic band structure calculations reveal that monolayers of hydrogenated derivatives of w-gallenene exhibit also metallic nonmagnetic ground state. Moreover, the linear-elastic constants, in-plane stiffness and Poisson ratio, are enhanced by hydrogenation, which is opposite to the behavior of other hydrogenated monolayer crystals. Furthermore, monolayer w-gallenene and ts-w-gallenene remain dynamically stable up to relatively higher biaxial strains as compared to borophene. With its enhanced dynamical stability, robust metallic character, and enhanced linear-elastic properties, hydrogenated monolayer w-gallenene is a potential candidate for nanodevice applications as a two-dimensional flexible metal. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000453488300053 |
Publication Date |
2018-11-12 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1932-7447; 1932-7455 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.536 |
Times cited |
20 |
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 Turkish Academy of Sciences under the GEBIP program. This work was supported by FLAG-ERA project TRANS-2D-TMD. This work is supported by the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship (M.Y.). ; |
Approved |
Most recent IF: 4.536 |
| Call Number |
UA @ admin @ c:irua:156229 |
Serial |
5210 |
| Permanent link to this record |
| |
|
| |
| Author |
Eren, I.; Ozen, S.; Sozen, Y.; Yagmurcukardes, M.; Sahin, H. |
| Title |
Vertical van der Waals heterostructure of single layer InSe and SiGe |
Type |
A1 Journal article |
| Year |
2019 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
| Volume |
123 |
Issue |
51 |
Pages |
31232-31237 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
| Abstract |
We present a first-principles investigation on the stability, electronic structure, and mechanical response of ultrathin heterostructures composed of single layers of InSe and SiGe. First, by performing total energy optimization and phonon calculations, we show that single layers of InSe and SiGe can form dynamically stable heterostructures in 12 different stacking types. Valence and conduction band edges of the heterobilayers form a type-I heterojunction having a tiny band gap ranging between 0.09 and 0.48 eV. Calculations on elastic-stiffness tensor reveal that two mechanically soft single layers form a heterostructure which is stiffer than the constituent layers because of relatively strong interlayer interaction. Moreover, phonon analysis shows that the bilayer heterostructure has highly Raman active modes at 205.3 and 43.7 cm(-1), stemming from the out-of-plane interlayer mode and layer breathing mode, respectively. Our results show that, as a stable type-I heterojunction, ultrathin heterobilayer of InSe/SiGe holds promise for nanoscale device applications. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000505632900050 |
Publication Date |
2019-12-03 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1932-7447; 1932-7455 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.536 |
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 4.536 |
| Call Number |
UA @ admin @ c:irua:165718 |
Serial |
6332 |
| Permanent link to this record |
| |
|
| |
| Author |
Leenaerts, O.; Sahin, H.; Partoens, B.; Peeters, F.M. |
| Title |
First-principles investigation of B- and N-doped fluorographene |
Type |
A1 Journal article |
| Year |
2013 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
| Volume |
88 |
Issue |
3 |
Pages |
035434-35435 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
The effect of substitutional doping of fluorographene with boron and nitrogen atoms on its electronic and magnetic properties is investigated using first-principles calculations. It is found that boron dopants can be readily incorporated in the fluorographene crystal where they act as shallow acceptors and cause hole doping, but no changes in the magnetic properties are observed. Nitrogen dopants act as deep donors and give rise to a magnetic moment, but the resulting system becomes chemically unstable. These results are opposite to what was found for substitutional doping of graphane, i.e., hydrogenated graphene, in which case B substituents induce magnetism and N dopants do not. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000322083700002 |
Publication Date |
2013-07-22 |
| 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 |
16 |
Open Access |
|
| Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem program of the Flemish government. H.S. is supported by a FWO Pegasus-long Marie Curie Fellowship. Computational resources were provided by TUBITAK ULAKBIM, 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. ; |
Approved |
Most recent IF: 3.836; 2013 IF: 3.664 |
| Call Number |
UA @ lucian @ c:irua:109807 |
Serial |
1210 |
| Permanent link to this record |
| |
|
| |
| Author |
Gul, A.; Bacaksiz, C.; Unsal, E.; Akbali, B.; Tomak, A.; Zareie, H.M.; Sahin, H. |
| Title |
Theoretical and experimental investigation of conjugation of 1,6-hexanedithiol on MoS2 |
Type |
A1 Journal article |
| Year |
2018 |
Publication |
Materials Research Express |
Abbreviated Journal |
Mater Res Express |
| Volume |
5 |
Issue |
3 |
Pages |
036415 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
We report an experimental and theoretical investigation of conjugation of 1,6-Hexaneditihiol (HDT) on MoS2 which is prepared by mixing MoS2 structure and HDT molecules in proper solvent. Raman spectra and the calculated phonon bands reveal that the HDT molecules bind covalently to MoS2. Surface morphology of MoS2/HDTstructure is changed upon conjugation ofHDTon MoS2 and characterized by using Scanning Electron Microscope (SEM). Density Functional Theory (DFT) based calculations show that HOMO-LUMO band gap of HDT is altered after the conjugation and two-S binding (handle-like) configuration is energetically most favorable among three different structures. This study displays that the facile thiol functionalization process of MoS2 is promising strategy for obtaining solution processable MoS2. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
IOP Publishing |
Place of Publication |
Bristol |
Editor |
|
| Language |
|
Wos |
000428781400003 |
Publication Date |
2018-03-07 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2053-1591 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
1.068 |
Times cited |
2 |
Open Access |
|
| Notes |
; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). HS acknowledges financial support from the TUBITAK under the project number 116C073. HS acknowledges support from Bilim Akademisi-The Science Academy, Turkey under the BAGEP program. ; |
Approved |
Most recent IF: 1.068 |
| Call Number |
UA @ lucian @ c:irua:154607UA @ admin @ c:irua:154607 |
Serial |
5133 |
| Permanent link to this record |
| |
|
| |
| 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 |
| Permanent link to this record |
| |
|
| |
| Author |
Ozaydin, H.D.; Sahin, H.; Kang, J.; Peeters, F.M.; Senger, R.T. |
| Title |
Electronic and magnetic properties of 1T-TiSe2 nanoribbons |
Type |
A1 Journal article |
| Year |
2015 |
Publication |
2D materials |
Abbreviated Journal |
2D Mater |
| Volume |
2 |
Issue |
2 |
Pages |
044002 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Motivated by the recent synthesis of single layer TiSe2, we used state-of-the-art density functional theory calculations, to investigate the structural and electronic properties of zigzag and armchair-edged nanoribbons (NRs) of this material. Our analysis reveals that, differing from ribbons of other ultra-thin materials such as graphene, TiSe2 NRs have some distinctive properties. The electronic band gap of the NRs decreases exponentially with the width and vanishes for ribbons wider than 20 angstrom. For ultranarrow zigzag-edged NRs we find odd-even oscillations in the band gap width, although their band structures show similar features. Moreover, our detailed magnetic-ground-state analysis reveals that zigzag and armchair edged ribbons have non-magnetic ground states. Passivating the dangling bonds with hydrogen at the edges of the structures influences the band dispersion. Our results shed light on the characteristic properties of T phase NRs of similar crystal structures. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
IOP Publishing |
Place of Publication |
Bristol |
Editor |
|
| Language |
|
Wos |
000368936600005 |
Publication Date |
2015-10-13 |
| 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 |
20 |
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 ULAK-BIM, 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. HDO, HS and RTS acknowledge the support from TUBITAK through project 114F397. ; |
Approved |
Most recent IF: 6.937; 2015 IF: NA |
| Call Number |
UA @ lucian @ c:irua:131602 |
Serial |
4169 |
| Permanent link to this record |
| |
|
| |
| Author |
Sahin, H.; Sivek, J.; Li, S.; Partoens, B.; Peeters, F.M. |
| Title |
Stone-Wales defects in silicene : formation, stability, and reactivity of defect sites |
Type |
A1 Journal article |
| Year |
2013 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
| Volume |
88 |
Issue |
4 |
Pages |
045434-45436 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
During the synthesis of ultrathin materials with hexagonal lattice structure Stone-Wales (SW) type of defects are quite likely to be formed and the existence of such topological defects in the graphenelike structures results in dramatic changes of their electronic and mechanical properties. Here we investigate the formation and reactivity of such SW defects in silicene. We report the energy barrier for the formation of SW defects in freestanding (similar to 2.4 eV) and Ag(111)-supported (similar to 2.8 eV) silicene and found it to be significantly lower than in graphene (similar to 9.2 eV). Moreover, the buckled nature of silicene provides a large energy barrier for the healing of the SW defect and therefore defective silicene is stable even at high temperatures. Silicene with SW defects is semiconducting with a direct band gap of 0.02 eV and this value depends on the concentration of defects. Furthermore, nitrogen substitution in SW-defected silicene shows that the defect lattice sites are the least preferable substitution locations for the N atoms. Our findings show the easy formation of SW defects in silicene and also provide a guideline for band gap engineering in silicene-based materials through such defects. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000322113300007 |
Publication Date |
2013-07-23 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.836 |
Times cited |
93 |
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. H.S. is supported by a FWO Pegasus Marie Curie Fellowship. ; |
Approved |
Most recent IF: 3.836; 2013 IF: 3.664 |
| Call Number |
UA @ lucian @ c:irua:109805 |
Serial |
3162 |
| Permanent link to this record |
| |
|
| |
| Author |
Cai, H.; Kang, J.; Sahin, H.; Chen, B.; Suslu, A.; Wu, K.; Peeters, F.; Meng, X.; Tongay, S. |
| Title |
Exciton pumping across type-I gallium chalcogenide heterojunctions |
Type |
A1 Journal article |
| Year |
2016 |
Publication |
Nanotechnology |
Abbreviated Journal |
Nanotechnology |
| Volume |
27 |
Issue |
27 |
Pages |
065203 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
| Abstract |
Quasi-two-dimensional gallium chalcogenide heterostructures are created by transferring exfoliated few-layer GaSe onto bulk GaTe sheets. Luminescence spectroscopy measurements reveal that the light emission from underlying GaTe layers drastically increases on heterojunction regions where GaSe layers make contact with the GaTe. Density functional theory (DFT) and band offset calculations show that conduction band minimum (CBM) (valance band maximum (VBM)) values of GaSe are higher (lower) in energy compared to GaTe, forming type-I band alignment at the interface. Consequently, GaSe layers provide photo-excited electrons and holes to GaTe sheets through relatively large built-in potential at the interface, increasing overall exciton population and light emission from GaTe. Observed results are not specific to the GaSe/GaTe system but observed on GaS/GaSe heterolayers with type-I band alignment. Observed experimental findings and theoretical studies provide unique insights into interface effects across dissimilar gallium chalcogenides and offer new ways to boost optical performance by simple epitaxial coating. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Bristol |
Editor |
|
| Language |
|
Wos |
000368897100008 |
Publication Date |
2016-01-13 |
| 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 |
15 |
Open Access |
|
| Notes |
; This work was supported by the Arizona State University seeding program, the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. 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 the John M Cowley Center for High Resolution Electron Microscopy at Arizona State University. The authors thank Anupum Pant for useful discussions. We gratefully acknowledge the use of the facilities at the LeRoy Eyring Center for Solid State Science at Arizona State University. S Tongay acknowledges support from DMR-1552220. ; |
Approved |
Most recent IF: 3.44 |
| Call Number |
UA @ lucian @ c:irua:131570 |
Serial |
4179 |
| Permanent link to this record |
| |
|
| |
| 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 |
| Permanent link to this record |
| |
|
| |
| Author |
Torun, E.; Sahin, H.; Peeters, F.M. |
| Title |
Optical properties of GaS-Ca(OH)2 bilayer heterostructure |
Type |
A1 Journal article |
| Year |
2016 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
| Volume |
93 |
Issue |
93 |
Pages |
075111 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Finding novel atomically thin heterostructures and understanding their characteristic properties are critical for developing better nanoscale optoelectronic devices. In this study, we investigate the electronic and optical properties of a GaS-Ca(OH)(2) heterostructure using first-principle calculations. The band gap of the GaS-Ca(OH)(2) heterostructure is significantly reduced when compared to those of the isolated constituent layers. Our calculations showthat the GaS-Ca(OH)(2) heterostructure is a type-II heterojunction which can be used to separate photoinduced charge carriers where electrons are localized in GaS and holes in the Ca(OH)(2) layer. This leads to spatially indirect excitons which are important for solar energy and optoelectronic applications due to their long lifetime. By solving the Bethe-Salpeter equation on top of a single shot GW calculation (G(0)W(0)), the dielectric function and optical oscillator strength of the constituent monolayers and the heterostructure are obtained. The oscillator strength of the optical transition for the GaS monolayer is an order of magnitude larger than the Ca(OH)(2) monolayer. We also found that the calculated optical spectra of different stacking types of the heterostructure show dissimilarities, although their electronic structures are rather similar. This prediction can be used to determine the stacking type of ultrathin heterostructures. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000369401000001 |
Publication Date |
2016-02-06 |
| 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 |
18 |
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. H.S. is supported by a FWO Pegasus long Marie Curie Fellowship. ; |
Approved |
Most recent IF: 3.836 |
| Call Number |
UA @ lucian @ c:irua:131614 |
Serial |
4220 |
| Permanent link to this record |
| |
|
| |
| Author |
Kang, J.; Sahin, H.; Ozaydin, H.D.; Senger, R.T.; Peeters, F.M. |
| Title |
TiS3 nanoribbons : width-independent band gap and strain-tunable electronic properties |
Type |
A1 Journal article |
| Year |
2015 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
| Volume |
92 |
Issue |
92 |
Pages |
075413 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
The electronic properties, carrier mobility, and strain response of TiS3 nanoribbons (TiS3 NRs) are investigated by first-principles calculations. We found that the electronic properties of TiS3 NRs strongly depend on the edge type (a or b). All a-TiS3 NRs are metallic with a magnetic ground state, while b-TiS3 NRs are direct band gap semiconductors. Interestingly, the size of the band gap and the band edge position are almost independent of the ribbon width. This feature promises a constant band gap in a b-TiS3 NR with rough edges, where the ribbon width differs in different regions. The maximum carrier mobility of b-TiS3 NRs is calculated by using the deformation potential theory combined with the effective mass approximation and is found to be of the order 10(3) cm(2) V-1 s(-1). The hole mobility of the b-TiS3 NRs is one order of magnitude lower, but it is enhanced compared to the monolayer case due to the reduction in hole effective mass. The band gap and the band edge position of b-TiS3 NRs are quite sensitive to applied strain. In addition we investigate the termination of ribbon edges by hydrogen atoms. Upon edge passivation, the metallic and magnetic features of a-TiS3 NRs remain unchanged, while the band gap of b-TiS3 NRs is increased significantly. The robust metallic and ferromagnetic nature of a-TiS3 NRs is an essential feature for spintronic device applications. The direct, width-independent, and strain-tunable band gap, as well as the high carrier mobility, of b-TiS3 NRs is of potential importance in many fields of nanoelectronics, such as field-effect devices, optoelectronic applications, and strain sensors. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
| Language |
|
Wos |
000359344100014 |
Publication Date |
2015-08-10 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1098-0121; 1550-235x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.836 |
Times cited |
55 |
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. H.S. is supported by a FWO Pegasus-Long Marie Curie Fellowship, and J.K. is supported by a FWO Pegasus-Short Marie Curie Fellowship. H.S. and R.T.S. acknowledge support from TUBITAK through Project No. 114F397. ; |
Approved |
Most recent IF: 3.836; 2015 IF: 3.736 |
| Call Number |
UA @ lucian @ c:irua:127760 |
Serial |
4259 |
| Permanent link to this record |
| |
|
| |
| Author |
Torun, E.; Sahin, H.; Chaves, A.; Wirtz, L.; Peeters, F.M. |
| Title |
Ab initio and semiempirical modeling of excitons and trions in monolayer TiS3 |
Type |
A1 Journal article |
| Year |
2018 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
| Volume |
98 |
Issue |
7 |
Pages |
075419 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
We explore the electronic and the optical properties of monolayer TiS3, which shows in-plane anisotropy and is composed of a chain-like structure along one of the lattice directions. Together with its robust direct band gap, which changes very slightly with stacking order and with the thickness of the sample, the anisotropic physical properties of TiS3 make the material very attractive for various device applications. In this study, we present a detailed investigation on the effect of the crystal anisotropy on the excitons and the trions of the TiS3 monolayer. We use many-body perturbation theory to calculate the absorption spectrum of anisotropic TiS3 monolayer by solving the Bethe-Salpeter equation. In parallel, we implement and use a Wannier-Mott model for the excitons that takes into account the anisotropic effective masses and Coulomb screening, which are obtained from ab initio calculations. This model is then extended for the investigation of trion states of monolayer TiS3. Our calculations indicate that the absorption spectrum of monolayer TiS3 drastically depends on the polarization of the incoming light, which excites different excitons with distinct binding energies. In addition, the binding energies of positively and the negatively charged trions are observed to be distinct and they exhibit an anisotropic probability density distribution. |
| Address |
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| Corporate Author |
|
Thesis |
|
| Publisher |
American Physical Society |
Place of Publication |
New York, N.Y |
Editor |
|
| Language |
|
Wos |
000442342100002 |
Publication Date |
2018-08-21 |
| 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 |
10 |
Open Access |
|
| Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the FLAG-ERA project TRANS-2D-TMD. H.S. acknowledges financial support from TUBITAK under Project No. 117F095. A.C. acknowledges support from the Brazilian Research Council (CNPq), through the PRONEX/FUNCAP and Science Without Borders programs, and from the Lemann Foundation. E.T. and L.W. acknowledge support from the National Research Fund, Luxembourg (IN-TER/ANR/13/20/NANOTMD). ; |
Approved |
Most recent IF: 3.836 |
| Call Number |
UA @ lucian @ c:irua:153721UA @ admin @ c:irua:153721 |
Serial |
5076 |
| Permanent link to this record |
| |
|
| |
| Author |
Walter, A.L.; Sahin, H.; Kang, J.; Jeon, K.J.; Bostwick, A.; Horzum, S.; Moreschini, L.; Chang, Y.J.; Peeters, F.M.; Horn, K.; Rotenberg, E.; |
| Title |
New family of graphene-based organic semiconductors : an investigation of photon-induced electronic structure manipulation in half-fluorinated graphene |
Type |
A1 Journal article |
| Year |
2016 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
| Volume |
93 |
Issue |
93 |
Pages |
075439 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
The application of graphene to electronic and optoelectronic devices is limited by the absence of reliable semiconducting variants of this material. A promising candidate in this respect is graphene oxide, with a band gap on the order of similar to 5 eV, however, this has a finite density of states at the Fermi level. Here, we examine the electronic structure of three variants of half-fluorinated carbon on Sic(0001), i.e., the (6 root 3 x 6 root 3) R30 degrees C/SiC “buffer layer,” graphene on this (6 root 3 x 6 root 3) R30 degrees C/SiC buffer layer, and graphene decoupled from the SiC substrate by hydrogen intercalation. Using angle-resolved photoemission, core level photoemission, and x-ray absorption, we show that the electronic, chemical, and physical structure of all three variants is remarkably similar, exhibiting a large band gap and a vanishing density of states at the Fermi level. These results are explained in terms of first-principles calculations. This material thus appears very suitable for applications, even more so since it is prepared on a processing-friendly substrate. We also investigate two separate UV photon-induced modifications of the electronic structure that transform the insulating samples (6.2-eV band gap) into semiconducting (similar to 2.5-eV band gap) and metallic regions, respectively. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
|
Wos |
000371398000007 |
Publication Date |
2016-02-29 |
| 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 |
5 |
Open Access |
|
| Notes |
; The Advanced Light Source is supported by the Director, Office of Science, Office of Basic Energy Sciences, of the US Department of Energy under Contract No. DE-AC02-05CH11231. Work in Erlangen was supported by the DFG through SPP 1459 “Graphene” and SFB 953 “Synthetic Carbon Allotropes” and by the ESF through the EURO-Graphene project GraphicRF. A.L.W. acknowledges support from the Max-Planck-Gesellschaft, the Donostia International Physics Centre, and the Centro de Fisica de Materiales in San Sebastian, Spain, and Brookhaven National Laboratory under US Department of Energy, Office of Science, Office of Basic Energy Sciences, Contract No. DE-SC0012704. 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. H.S. is supported by a FWO Pegasus-Long Marie Curie Fellowship, and J.K. by a FWO Pegasus-Short Marie Curie Fellowship. Y.J.C. acknowledges support from the National Research Foundation of Korea under Grant No. NRF-2014R1A1A1002868. The authors gratefully acknowledge the work of T. Seyller's group at the Institut fur Physik, Technische Universitat Chemnitz, Germany for providing the samples. ; |
Approved |
Most recent IF: 3.836 |
| Call Number |
UA @ lucian @ c:irua:132352 |
Serial |
4213 |
| Permanent link to this record |
| |
|
| |
| Author |
Sen, H.S.; Sahin, H.; Peeters, F.M.; Durgun, E. |
| Title |
Monolayers of MoS2 as an oxidation protective nanocoating material |
Type |
A1 Journal article |
| Year |
2014 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
| Volume |
116 |
Issue |
8 |
Pages |
083508 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
First-principle calculations are employed to investigate the interaction of oxygen with ideal and defective MoS2 monolayers. Our calculations show that while oxygen atoms are strongly bound on top of sulfur atoms, the oxygen molecule only weakly interacts with the surface. The penetration of oxygen atoms and molecules through a defect-free MoS2 monolayer is prevented by a very high diffusion barrier indicating that MoS2 can serve as a protective layer for oxidation. The analysis is extended to WS2 and similar coating characteristics are obtained. Our calculations indicate that ideal and continuous MoS2 and WS2 monolayers can improve the oxidation and corrosion-resistance of the covered surface and can be considered as an efficient nanocoating material. (C) 2014 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution 3.0 Unported License. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
|
| Language |
|
Wos |
000342821600017 |
Publication Date |
2014-08-27 |
| 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 |
52 |
Open Access |
|
| Notes |
; This work was supported by the bilateral project between TUBITAK (through Grant No. 113T050) and Flemish Science Foundation (FWO-Vl). The calculations were performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). E.D. acknowledges support from Bilim Akademisi-The Science Academy, Turkey under the BAGEP program. H.S. is supported by an FWO Pegasus-long Marie Curie Fellowship. ; |
Approved |
Most recent IF: 2.068; 2014 IF: 2.183 |
| Call Number |
UA @ lucian @ c:irua:121101 |
Serial |
2194 |
| Permanent link to this record |
| |
|
| |
| Author |
Kandemir, A.; Peeters, F.M.; Sahin, H. |
| Title |
Monitoring the effect of asymmetrical vertical strain on Janus single layers of MoSSe via spectrum |
Type |
A1 Journal article |
| Year |
2018 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
| Volume |
149 |
Issue |
8 |
Pages |
084707 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Using first principles calculations, we study the structural and phononic properties of the recently synthesized Janus type single layers of molybdenum dichalcogenides. The Janus MoSSe single layer possesses 2H crystal structure with two different chalcogenide sides that lead to out-of-plane anisotropy. By virtue of the asymmetric structure of the ultra-thin Janus type crystal, we induced the out-of-plane anisotropy to show the distinctive vertical pressure effect on the vibrational properties of the Janus material. It is proposed that for the corresponding Raman active optical mode of the Janus structure, the phase modulation and the magnitude ratio of the strained atom and its first neighbor atom adjust the distinctive change in the eigen-frequencies and Raman activity. Moreover, a strong variation in the Raman activity of the Janus structure is obtained under bivertical and univertical strains. Not only eigen-frequency shifts but also Raman activities of the optical modes of the Janus structure exhibit distinguishable features. This study reveals that the vertical anisotropic feature of the Janus structure under Raman measurement allows us to distinguish which side of the Janus crystal interacts with the externals (substrate, functional adlayers, or dopants). Published by AIP Publishing. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
|
| Language |
|
Wos |
000444035800044 |
Publication Date |
2018-08-30 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0021-9606 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.965 |
Times cited |
11 |
Open Access |
|
| Notes |
; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. acknowledges financial support from TUBITAK under Project No. 117F095. F.M.P. was supported by the FLAG-ERA-TRANS<INF>2D</INF>TMD. ; |
Approved |
Most recent IF: 2.965 |
| Call Number |
UA @ lucian @ c:irua:153711UA @ admin @ c:irua:153711 |
Serial |
5115 |
| Permanent link to this record |
| |
|
| |
| Author |
Sahin, H. |
| Title |
Structural and phononic characteristics of nitrogenated holey graphene |
Type |
A1 Journal article |
| Year |
2015 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
| Volume |
92 |
Issue |
92 |
Pages |
085421 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Recent experimental studies showed that formation of a two-dimensional crystal structure of nitrogenated holey graphene (NHG) is possible. Similar to graphene, NHGs have an atomically thin and strong crystal structure. Using first-principles calculations, we investigate the structural, phononic, and thermal properties of monolayer NHG crystal. Our charge analysis reveals that the charged holey sites of NHG provide a reactive ground for further functionalization by adatoms or molecules. We also found that similar to graphene, the NHG structure has quite high-frequency phonon modes and the presence of nitrogen atoms leads to the emergence of additional vibrational modes. Our phonon analysis reveals the presence of three characteristic Raman-active modes of NHG. Furthermore, the analysis of constant-volume heat capacity showed that the NHG structure has a linear temperature dependence in the low-temperature region. The strong lattice structure and unique thermal properties of the NHG crystal structure are desirable in nanoscale device applications. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
Lancaster, Pa |
Editor |
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| Language |
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Wos |
000359860700007 |
Publication Date |
2015-08-19 |
| Series Editor |
|
Series Title |
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Abbreviated Series Title |
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| 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 |
49 |
Open Access |
|
| Notes |
; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. is supported by a FWO Pegasus Long Marie Curie Fellowship. ; |
Approved |
Most recent IF: 3.836; 2015 IF: 3.736 |
| Call Number |
UA @ lucian @ c:irua:127755 |
Serial |
4252 |
| Permanent link to this record |
| |
|
| |
| Author |
Sahin, H.; Peeters, F.M. |
| Title |
Adsorption of alkali, alkaline-earth, and 3d transition metal atoms on silicene |
Type |
A1 Journal article |
| Year |
2013 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
| Volume |
87 |
Issue |
8 |
Pages |
085423-85429 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
The adsorption characteristics of alkali, alkaline-earth, and transition metal adatoms on silicene, a graphene-like monolayer structure of silicon are analyzed by means of first-principles calculations. In contrast to graphene, interaction between the metal atoms and the silicene surface is quite strong due to its highly reactive buckled hexagonal structure. In addition to structural properties, we also calculate the electronic band dispersion, net magnetic moment, charge transfer, work function, and dipole moment of the metal adsorbed silicene sheets. Alkali metals, Li, Na, and K, adsorb to hollow sites without any lattice distortion. As a consequence of the significant charge transfer from alkalis to silicene, metalization of silicene takes place. Trends directly related to atomic size, adsorption height, work function, and dipole moment of the silicene/alkali adatom system are also revealed. We found that the adsorption of alkaline-earth metals on silicene is entirely different from their adsorption on graphene. The adsorption of Be, Mg, and Ca turns silicene into a narrow gap semiconductor. Adsorption characteristics of eight transition metals Ti, V, Cr, Mn, Fe, Co, Mo, and W are also investigated. As a result of their partially occupied d orbital, transition metals show diverse structural, electronic, and magnetic properties. Upon the adsorption of transition metals, depending on the adatom type and atomic radius, the system can exhibit metal, half-metal, and semiconducting behavior. For all metal adsorbates, the direction of the charge transfer is from adsorbate to silicene, because of its high surface reactivity. Our results indicate that the reactive crystal structure of silicene provides a rich playground for functionalization at nanoscale. DOI: 10.1103/PhysRevB.87.085423 |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
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Wos |
000315146500008 |
Publication Date |
2013-02-19 |
| Series Editor |
|
Series Title |
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Abbreviated Series Title |
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| 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 |
281 |
Open Access |
|
| Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl). Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. is supported by a FWO Pegasus Marie Curie Fellowship. ; |
Approved |
Most recent IF: 3.836; 2013 IF: 3.664 |
| Call Number |
UA @ lucian @ c:irua:107663 |
Serial |
62 |
| Permanent link to this record |
| |
|
| |
| Author |
Bacaksiz, C.; Sahin, H.; Ozaydin, H.D.; Horzum, S.; Senger, R.T.; Peeters, F.M. |
| Title |
Hexagonal A1N : dimensional-crossover-driven band-gap transition |
Type |
A1 Journal article |
| Year |
2015 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
| Volume |
91 |
Issue |
91 |
Pages |
085430 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Motivated by a recent experiment that reported the successful synthesis of hexagonal (h) AlN [Tsipas et al., Appl. Phys. Lett. 103, 251605 (2013)], we investigate structural, electronic, and vibrational properties of bulk, bilayer, and monolayer structures of h-AlN by using first-principles calculations. We show that the hexagonal phase of the bulk h-AlN is a stable direct-band-gap semiconductor. The calculated phonon spectrum displays a rigid-layer shear mode at 274 cm(-1) and an E-g mode at 703 cm(-1), which are observable by Raman measurements. In addition, single-layer h-AlN is an indirect-band-gap semiconductor with a nonmagnetic ground state. For the bilayer structure, AA'-type stacking is found to be the most favorable one, and interlayer interaction is strong. While N-layered h-AlN is an indirect-band-gap semiconductor for N = 1 – 9, we predict that thicker structures (N >= 10) have a direct band gap at the Gamma point. The number-of-layer-dependent band-gap transitions in h-AlN is interesting in that it is significantly different from the indirect-to-direct crossover obtained in the transition-metal dichalcogenides. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
|
Wos |
000350319200020 |
Publication Date |
2015-02-27 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.836 |
Times cited |
99 |
Open Access |
|
| Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). C.B. and R.T.S. acknowledge the support from TUBITAK Project No 114F397. H.S. is supported by a FWO Pegasus Long Marie Curie Fellowship. ; |
Approved |
Most recent IF: 3.836; 2015 IF: 3.736 |
| Call Number |
c:irua:125416 |
Serial |
1421 |
| Permanent link to this record |
| |
|
| |
| Author |
Yagmurcukardes, M.; Peeters, F.M.; Sahin, H. |
| Title |
Electronic and vibrational properties of PbI2: From bulk to monolayer |
Type |
A1 Journal article |
| Year |
2018 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
| Volume |
98 |
Issue |
8 |
Pages |
085431 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Using first-principles calculations, we study the dependence of the electronic and vibrational properties of multilayered PbI2 crystals on the number of layers and focus on the electronic-band structure and the Raman spectrum. Electronic-band structure calculations reveal that the direct or indirect semiconducting behavior of PbI2 is strongly influenced by the number of layers. We find that at 3L thickness there is a direct-to-indirect band gap transition (from bulk-to-monolayer). It is shown that in the Raman spectrum two prominent peaks, A(1g) and E-g, exhibit phonon hardening with an increasing number of layers due to the interlayer van der Waals interaction. Moreover, the Raman activity of the A(1g) mode significantly increases with an increasing number of layers due to the enhanced out-of-plane dielectric constant in the few-layer case. We further characterize rigid-layer vibrations of low-frequency interlayer shear (C) and breathing (LB) modes in few-layer PbI2. A reduced monatomic (linear) chain model (LCM) provides a fairly accurate picture of the number of layers dependence of the low-frequency modes and it is shown also to be a powerful tool to study the interlayer coupling strength in layered PbI2. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
American Physical Society |
Place of Publication |
New York, N.Y |
Editor |
|
| Language |
|
Wos |
000442667200008 |
Publication Date |
2018-08-24 |
| 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 |
41 |
Open Access |
|
| Notes |
; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. acknowledges financial support from the Scientific and Technological Research Council of Turkey (TUBITAK) under Project No. 117F095. Part of this work was supported by FLAG-ERA project TRANS-2D-TMD. ; |
Approved |
Most recent IF: 3.836 |
| Call Number |
UA @ lucian @ c:irua:153716UA @ admin @ c:irua:153716 |
Serial |
5097 |
| Permanent link to this record |
| |
|
| |
| Author |
Sivek, J.; Sahin, H.; Partoens, B.; Peeters, F.M. |
| Title |
Adsorption and absorption of boron, nitrogen, aluminum, and phosphorus on silicene : stability and electronic and phonon properties |
Type |
A1 Journal article |
| Year |
2013 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
| Volume |
87 |
Issue |
8 |
Pages |
085444-85448 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Ab initio calculations within the density-functional theory formalism are performed to investigate the chemical functionalization of a graphene-like monolayer of siliconsilicenewith B, N, Al, or P atoms. The structural, electronic, magnetic, and vibrational properties are reported. The most preferable adsorption sites are found to be valley, bridge, valley and hill sites for B, N, Al, and P adatoms, respectively. All the relaxed systems with adsorbed/substituted atoms exhibit metallic behavior with strongly bonded B, N, Al, and P atoms accompanied by an appreciable electron transfer from silicene to the B, N, and P adatom/substituent. The Al atoms exhibit opposite charge transfer, with n-type doping of silicene and weaker bonding. The adatoms/substituents induce characteristic branches in the phonon spectrum of silicene, which can be probed by Raman measurements. Using molecular dynamics, we found that the systems under study are stable up to at least T=500 K. Our results demonstrate that silicene has a very reactive and functionalizable surface. |
| Address |
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| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000315482900007 |
Publication Date |
2013-02-27 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.836 |
Times cited |
169 |
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. H.S. is supported by a FWO Pegasus Marie Curie Fellowship. ; |
Approved |
Most recent IF: 3.836; 2013 IF: 3.664 |
| Call Number |
UA @ lucian @ c:irua:107071 |
Serial |
60 |
| Permanent link to this record |
| |
|
| |
| Author |
Iyikanat, F.; Sahin, H.; Senger, R.T.; Peeters, F.M. |
| Title |
Ag and Au atoms intercalated in bilayer heterostructures of transition metal dichalcogenides and graphene |
Type |
A1 Journal article |
| Year |
2014 |
Publication |
APL materials |
Abbreviated Journal |
Apl Mater |
| Volume |
2 |
Issue |
9 |
Pages |
092801 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
| Abstract |
The diffusive motion of metal nanoparticles Au and Ag on monolayer and between bilayer heterostructures of transition metal dichalcogenides and graphene are investigated in the framework of density functional theory. We found that the minimum energy barriers for diffusion and the possibility of cluster formation depend strongly on both the type of nanoparticle and the type of monolayers and bilayers. Moreover, the tendency to form clusters of Ag and Au can be tuned by creating various bilayers. Tunability of the diffusion characteristics of adatoms in van der Waals heterostructures holds promise for controllable growth of nanostructures. (C) 2014 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution 3.0 Unported License. |
| Address |
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| Corporate Author |
|
Thesis |
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| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000342568000020 |
Publication Date |
2014-08-28 |
| 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 |
10 |
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. H.S. is supported by a FWO Pegasus Marie Curie Fellowship. F.I. and R.T.S. acknowledge the support from TUBITAK Project No. 111T318. ; |
Approved |
Most recent IF: 4.335; 2014 IF: NA |
| Call Number |
UA @ lucian @ c:irua:119950 |
Serial |
82 |
| Permanent link to this record |
| |
|
| |
| Author |
Yagmurcukardes, M.; Sahin, H.; Kang, J.; Torun, E.; Peeters, F.M.; Senger, R.T. |
| Title |
Pentagonal monolayer crystals of carbon, boron nitride, and silver azide |
Type |
A1 Journal article |
| Year |
2015 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
| Volume |
118 |
Issue |
118 |
Pages |
104303 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
In this study, we present a theoretical investigation of structural, electronic, and mechanical properties of pentagonal monolayers of carbon (p-graphene), boron nitride (p-B2N4 and p-B4N2), and silver azide (p-AgN3) by performing state-of-the-art first principles calculations. Our total energy calculations suggest feasible formation of monolayer crystal structures composed entirely of pentagons. In addition, electronic band dispersion calculations indicate that while p-graphene and p-AgN3 are semiconductors with indirect bandgaps, p-BN structures display metallic behavior. We also investigate the mechanical properties (in-plane stiffness and the Poisson's ratio) of four different pentagonal structures under uniaxial strain. p-graphene is found to have the highest stiffness value and the corresponding Poisson's ratio is found to be negative. Similarly, p-B2N4 and p-B4N2 have negative Poisson's ratio values. On the other hand, the p-AgN3 has a large and positive Poisson's ratio. In dynamical stability tests based on calculated phonon spectra of these pentagonal monolayers, we find that only p-graphene and p-B2N4 are stable, but p-AgN3 and p-B4N2 are vulnerable against vibrational excitations. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
|
| Language |
|
Wos |
000361636900028 |
Publication Date |
2015-09-08 |
| 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 |
79 |
Open Access |
|
| Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. was supported by a FWO Pegasus Long Marie Curie Fellowship. H.S. and R.T.S. acknowledge the support from TUBITAK through Project No. 114F397. ; |
Approved |
Most recent IF: 2.068; 2015 IF: 2.183 |
| Call Number |
UA @ lucian @ c:irua:128415 |
Serial |
4223 |
| Permanent link to this record |
| |
|
| |
| Author |
Torun, E.; Sahin, H.; Bacaksiz, C.; Senger, R.T.; Peeters, F.M. |
| Title |
Tuning the magnetic anisotropy in single-layer crystal structures |
Type |
A1 Journal article |
| Year |
2015 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
| Volume |
92 |
Issue |
92 |
Pages |
104407 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
The effect of an applied electric field and the effect of charging are investigated on themagnetic anisotropy (MA) of various stable two-dimensional (2D) crystals such as graphene, FeCl2, graphone, fluorographene, and MoTe2 using first-principles calculations. We found that themagnetocrystalline anisotropy energy of Co-on-graphene and Os-doped-MoTe2 systems change linearly with electric field, opening the possibility of electric field tuningMAof these compounds. In addition, charging can rotate the easy-axis direction ofCo-on-graphene andOs-doped-MoTe2 systems from the out-of-plane (in-plane) to in-plane (out-of-plane) direction. The tunable MA of the studied materials is crucial for nanoscale electronic technologies such as data storage and spintronics devices. Our results show that controlling the MA of the mentioned 2D crystal structures can be realized in various ways, and this can lead to the emergence of a wide range of potential applications where the tuning and switching of magnetic functionalities are important. |
| Address |
|
| Corporate Author |
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Thesis |
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| Publisher |
|
Place of Publication |
Lancaster, Pa |
Editor |
|
| Language |
|
Wos |
000360961400004 |
Publication Date |
2015-09-11 |
| 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 |
37 |
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. H.S. is supported by a FWO Pegasus Marie Curie Fellowship. C.B. and R.T.S. acknowledge support from TUBITAK Project No. 111T318. ; |
Approved |
Most recent IF: 3.836; 2015 IF: 3.736 |
| Call Number |
UA @ lucian @ c:irua:127838 |
Serial |
4269 |
| Permanent link to this record |
| |
|
| |
| Author |
Yagmurcukardes, M.; Bacaksiz, C.; Unsal, E.; Akbali, B.; Senger, R.T.; Sahin, H. |
| Title |
Strain mapping in single-layer two-dimensional crystals via Raman activity |
Type |
A1 Journal article |
| Year |
2018 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
| Volume |
97 |
Issue |
11 |
Pages |
115427 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
By performing density functional theory-based ab initio calculations, Raman-active phonon modes of single-layer two-dimensional (2D) materials and the effect of in-plane biaxial strain on the peak frequencies and corresponding activities of the Raman-active modes are calculated. Our findings confirm the Raman spectrum of the unstrained 2D crystals and provide expected variations in the Raman-active modes of the crystals under in-plane biaxial strain. The results are summarized as follows: (i) frequencies of the phonon modes soften (harden) under applied tensile (compressive) strains; (ii) the response of the Raman activities to applied strain for the in-plane and out-of-plane vibrational modes have opposite trends, thus, the built-in strains in the materials can be monitored by tracking the relative activities of those modes; (iii) in particular, the A peak in single-layer Si and Ge disappears under a critical tensile strain; (iv) especially in mono-and diatomic single layers, the shift of the peak frequencies is a stronger indication of the strain rather than the change in Raman activities; (v) Raman-active modes of single-layer ReX2 (X = S, Se) are almost irresponsive to the applied strain. Strain-induced modifications in the Raman spectrum of 2D materials in terms of the peak positions and the relative Raman activities of the modes could be a convenient tool for characterization. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
American Physical Society |
Place of Publication |
New York, N.Y |
Editor |
|
| Language |
|
Wos |
000427799300006 |
Publication Date |
2018-03-19 |
| 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 |
21 |
Open Access |
|
| Notes |
; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. acknowledges financial support from the Scientific and Technological Research Council of Turkey (TUBITAK) under Project No. 116C073. ; |
Approved |
Most recent IF: 3.836 |
| Call Number |
UA @ lucian @ c:irua:150840UA @ admin @ c:irua:150840 |
Serial |
4979 |
| Permanent link to this record |
| |
|
| |
| Author |
Bacaksiz, C.; Cahangirov, S.; Rubio, A.; Senger, R.T.; Peeters, F.M.; Sahin, H. |
| Title |
Bilayer SnS2 : tunable stacking sequence by charging and loading pressure |
Type |
A1 Journal article |
| Year |
2016 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
| Volume |
93 |
Issue |
93 |
Pages |
125403 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Employing density functional theory-based methods, we investigate monolayer and bilayer structures of hexagonal SnS2, which is a recently synthesized monolayer metal dichalcogenide. Comparison of the 1H and 1T phases of monolayer SnS2 confirms the ground state to be the 1T phase. In its bilayer structure we examine different stacking configurations of the two layers. It is found that the interlayer coupling in bilayer SnS2 is weaker than that of typical transition-metal dichalcogenides so that alternative stacking orders have similar structural parameters and they are separated with low energy barriers. A possible signature of the stacking order in the SnS2 bilayer has been sought in the calculated absorbance and reflectivity spectra. We also study the effects of the external electric field, charging, and loading pressure on the characteristic properties of bilayer SnS2. It is found that (i) the electric field increases the coupling between the layers at its preferred stacking order, so the barrier height increases, (ii) the bang gap value can be tuned by the external E field and under sufficient E field, the bilayer SnS2 can become a semimetal, (iii) the most favorable stacking order can be switched by charging, and (iv) a loading pressure exceeding 3 GPa changes the stacking order. The E-field tunable band gap and easily tunable stacking sequence of SnS2 layers make this 2D crystal structure a good candidate for field effect transistor and nanoscale lubricant applications. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
|
Wos |
000371405000005 |
Publication Date |
2016-03-03 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| 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 |
; The calculations were performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). C.B., H.S., and R.T.S. acknowledge support from TUBITAK Project No. 114F397. H.S. is supported by an FWO Pegasus Marie Curie Fellowship. S.C. and A.R. acknowledge financial support from the Marie Curie grant FP7-PEOPLE-2013-IEF Project No. 628876, the European Research Council (ERC-2010-AdG-267374), and Spanish grant Grupos Consolidados (IT578-13). S.C. acknowledges support from the Scientific and Technological Research Council of Turkey (TUBITAK) under Project No. 115F388. ; |
Approved |
Most recent IF: 3.836 |
| Call Number |
UA @ lucian @ c:irua:132345 |
Serial |
4144 |
| Permanent link to this record |
| |
|
| |
| Author |
Horzum, S.; Sahin, H.; Cahangirov, S.; Cudazzo, P.; Rubio, A.; Serin, T.; Peeters, F.M. |
| Title |
Phonon softening and direct to indirect band gap crossover in strained single-layer MoSe2 |
Type |
A1 Journal article |
| Year |
2013 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
| Volume |
87 |
Issue |
12 |
Pages |
125415-5 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Motivated by recent experimental observations of Tongay et al. [Nano Lett. 12, 5576 (2012)] we show how the electronic properties and Raman characteristics of single layer MoSe2 are affected by elastic biaxial strain. We found that with increasing strain: (1) the E' and E '' Raman peaks (E-2g and E-1g in bulk) exhibit significant redshifts (up to similar to 30 cm(-1)), (2) the position of the A'(1) peak remains at similar to 180 cm(-1) (A(1g) in bulk) and does not change considerably with further strain, (3) the dispersion of low energy flexural phonons crosses over from quadratic to linear, and (4) the electronic band structure undergoes a direct to indirect band gap crossover under similar to 3% biaxial tensile strain. Thus the application of strain appears to be a promising approach for a rapid and reversible tuning of the electronic, vibrational, and optical properties of single layer MoSe2 and similar MX2 dichalcogenides. DOI:10.1103/PhysRevB.87.125415 |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
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Wos |
000316383700006 |
Publication Date |
2013-03-14 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
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Series Issue |
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Edition |
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| ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.836 |
Times cited |
171 |
Open Access |
|
| Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem programme of the Flemish government. Computational resources were partially provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. is supported by a FWO Pegasus Marie Curie Long Fellowship. ; |
Approved |
Most recent IF: 3.836; 2013 IF: 3.664 |
| Call Number |
UA @ lucian @ c:irua:108277 |
Serial |
2605 |
| Permanent link to this record |
| |
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| |
| Author |
Sozen, Y.; Eren, I.; Ozen, S.; Yagmurcukardes, M.; Sahin, H. |
| Title |
Interaction of Ge with single layer GaAs : from Ge-island nucleation to formation of novel stable monolayers |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Applied Surface Science |
Abbreviated Journal |
Appl Surf Sci |
| Volume |
505 |
Issue |
|
Pages |
144218-7 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
In this study, reactivity of single-layer GaAs against Ge atoms is studied by means of ab initio density functional theory calculations. Firstly, it is shown that Ge atoms interact quite strongly with the GaAs layer which allows the formation of Ge islands while it hinders the growth of detached germanene monolayers. It is also predicted that adsorption of Ge atoms on GaAs single-layer lead to formation of two novel stable single-layer crystal structures, namely 1H-GaGeAs and 1H(A)-GaGeAs. Both the total energy optimizations and the calculated vibrational spectra indicate the dynamical stability of both single layer structures. Moreover, although both structures crystallize in 1H phase, 1H-GaGeAs and 1H(A)-GaGeAs exhibit distinctive vibrational features in their Raman spectra which is quite important for distinguishing the structures. In contrast to the semiconducting nature of single-layer GaAs, both polytypes of GaGeAs exhibit metallic behavior confirmed by the electronic band dispersions. Furthermore, the linear-elastic constants, in-plane stiffness and Poisson ratio, reveal the ultrasoft nature of the GaAs and GaGeAs structures and the rigidity of GaAs is found to be slightly enhanced via Ge adsorption. With their stable, ultra-thin and metallic properties, predicted single-layer GaGeAs structures can be promising candidates for nanoscale electronic and mechanical applications. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
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Wos |
000510846500026 |
Publication Date |
2019-11-02 |
| Series Editor |
|
Series Title |
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Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0169-4332 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
| Impact Factor |
6.7 |
Times cited |
|
Open Access |
|
| Notes |
; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid eInfrastructure). H.S. acknowledges financial support from the Scientific and Technological Research Council of Turkey (TUBITAK) under the project number 117F095. H.S. acknowledges support from Turkish Academy of Sciences under the GEBIP program. This work is supported by the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship (M.Y.). ; |
Approved |
Most recent IF: 6.7; 2020 IF: 3.387 |
| Call Number |
UA @ admin @ c:irua:167733 |
Serial |
6548 |
| Permanent link to this record |
| |
|
| |
| Author |
Baskurt, M.; Eren, I.; Yagmurcukardes, M.; Sahin, H. |
| Title |
Vanadium dopant- and strain-dependent magnetic properties of single-layer VI₃ |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Applied Surface Science |
Abbreviated Journal |
Appl Surf Sci |
| Volume |
508 |
Issue |
|
Pages |
144937-6 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Motivated by the recent synthesis of two-dimensional VI3 [Kong et al. Adv. Mater. 31, 1808074 (2019)], we investigate the effect of V doping on the magnetic and electronic properties of monolayer VI3 by means of first-principles calculations. The dynamically stable semiconducting ferromagnetic (FM) and antiferromagnetic (AFM) phases of monolayer VI3 are found to display distinctive vibrational features that the magnetic state can be distinguished by Raman spectroscopy. In order to clarify the effect of experimentally observed excessive V atoms, the magnetic and electronic properties of the V-doped VI3 structures are analyzed. Our findings indicate that partially doped VI3 structures display FM ground state while the fully-doped structure exhibits AFM ground state. The fully-doped monolayer VI3 is found to be a semiconductor with a relatively larger band gap than its pristine structure. In addition, strain-dependent electronic and magnetic properties of fully- and partially-doped VI3 structures reveal that pristine monolayer displays a FM-to-AFM phase transition with robust semiconducting nature for 5% of compressive strain, while fully-doped monolayer VI3 structure possesses AFM-to-FM semiconducting transition at tensile strains larger than 4%. In contrast, the partially-doped VI3 monolayers are found to display robust FM ground state under biaxial strain. Its dopant and strain tunable electronic and magnetic nature makes monolayer VI3 a promising material for applications in nanoscale spintronic devices. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
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Wos |
000516818700040 |
Publication Date |
2019-12-24 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0169-4332 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
6.7 |
Times cited |
10 |
Open Access |
|
| Notes |
; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. Acknowledges financial support from the TUBITAK under the project number 117F095. H.S. acknowledges support from Turkish Academy of Sciences under the GEBIP program. This work is supported by the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship (M.Y.). ; |
Approved |
Most recent IF: 6.7; 2020 IF: 3.387 |
| Call Number |
UA @ admin @ c:irua:168595 |
Serial |
6652 |
| Permanent link to this record |
| |
|
| |
| Author |
Kahraman, Z.; Baskurt, M.; Yagmurcukardes, M.; Chaves, A.; Sahin, H. |
| Title |
Stable Janus TaSe₂ single-layers via surface functionalization |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Applied Surface Science |
Abbreviated Journal |
Appl Surf Sci |
| Volume |
538 |
Issue |
|
Pages |
148064 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
First-principles calculations are performed in order to investigate the formation of Janus structures of single layer TaSe2. The structural optimizations and phonon band dispersions reveal that the formation and stability of hydrogenated (HTaSe2), fluorinated (FTaSe2), and the one-side hydrogenated and one-side fluorinated (Janus-HTaSe2F) single-layers are feasible in terms of their phonon band dispersions. It is shown that bare metallic single-layer TaSe2 can be turned into a semiconductor as only one of its surface is functionalized while it remains as a metal via its two surfaces functionalization. In addition, the semiconducting nature of single-layers HTaSe2 and FTaSe2 and the metallic behavior of Janus TaSe2 are found to be robust under applied uniaxal strains. Further analysis on piezoelectric properties of the predicted single-layers reveal the enhanced in-plane and out of-plane piezoelectricity via formed Janus-HTaSe2F. Our study indicates that single-layer TaSe2 is a suitable host material for surface functionalization via fluorination and hydrogenation which exhibit distinctive electronic and vibrational properties. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
|
Editor |
|
| Language |
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Wos |
000595860900001 |
Publication Date |
2020-10-16 |
| Series Editor |
|
Series Title |
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Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
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Edition |
|
| ISSN |
0169-4332 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.387 |
Times cited |
|
Open Access |
Not_Open_Access |
| Notes |
; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid eInfrastructure). HS acknowledges support from Turkiye Bilimler Akademisi -Turkish Academy of Sciences under the GEBIP program. This work was supported by the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship (M.Y.). ; |
Approved |
Most recent IF: 3.387 |
| Call Number |
UA @ admin @ c:irua:174964 |
Serial |
6699 |
| Permanent link to this record |
