Nano Home

NANOlab Center of Excellence literature database

Home |  Show All |  Simple Search |  Advanced Search
Quick Search:
1–30 of 75 records found matching your query (RSS | history):
toggle visibility
Search within Results:
Display Options:
Select All    Deselect All << 1 2 3 >>
List View
 | 
Citations
 | 
Details
   print
  Records Links
Author Iyikanat, F.; Sahin, H.; Senger, R.T.; Peeters, F.M. url  doi
openurl 
  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 (down) 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  
  Corporate Author Thesis  
  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 Chen, B.; Sahin, H.; Suslu, A.; Ding, L.; Bertoni, M.I.; Peeters, F.M.; Tongay, S. doi  openurl
  Title Environmental changes in MoTe2 excitonic dynamics by defects-activated molecular interaction Type A1 Journal article
  Year 2015 Publication ACS nano Abbreviated Journal Acs Nano  
  Volume 9 Issue 9 Pages 5326-5332  
  Keywords (down) A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract Monolayers of group VI transition metal dichalcogenides possess direct gaps in the visible spectrum with the exception of MoTe2, where its gap is suitably located in the infrared region but its stability is of particular interest, as tellurium compounds are acutely sensitive to oxygen exposure. Here, our environmental (time-dependent) measurements reveal two distinct effects on MoTe2 monolayers: For weakly luminescent monolayers, photoluminescence signal and optical contrast disappear, as if they are decomposed, but yet remain intact as evidenced by AFM and Raman measurements. In contrast, strongly luminescent monolayers retain their optical contrast for a prolonged amount of time, while their PL peak blue-shifts and PL intensity saturates to slightly lower values. Our X-ray photoelectron spectroscopy measurements and DFT calculations suggest that the presence of defects and functionalization of these defect sites with O-2 molecules strongly dictate their material properties and aging response by changing the excitonic dynamics due to deep or shallow states that are created within the optical band gap. Presented results not only shed light on environmental effects on fundamental material properties and excitonic dynamics of MoTe2 monolayers but also highlight striking material transformation for metastable 20 systems such as WTe2, silicone, and phosphorene.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000355383000068 Publication Date 2015-04-14  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1936-0851;1936-086X; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 13.942 Times cited 150 Open Access  
  Notes ; This work was supported by the Arizona State University seeding program. The authors thank Hui Cai and Kedi Wu for useful discussions. We gratefully acknowledge the use of facilities at the LeRoy Eyring Center for Solid State Science at Arizona State University. This work was supported by the Flemish Science Foundation (FWO-VI) and the Methusalem Foundation of the Flemish government. H.S. is supported by a FWO Pegasus Long Marie Curie Fellowship. ; Approved Most recent IF: 13.942; 2015 IF: 12.881  
  Call Number c:irua:126441 Serial 1068  
Permanent link to this record
 
 
Author Walter, A.L.; Sahin, H.; Jeon, K.J.; Bostwick, A.; Horzum, S.; Koch, R.; Speck, F.; Ostler, M.; Nagel, P.; Merz, M.; Schupler, S.; Moreschini, L.; Chang, Y.J.; Seyller, T.; Peeters, F.M.; Horn, K.; Rotenberg, E.; doi  openurl
  Title Luminescence, patterned metallic regions, and photon-mediated electronic changes in single-sided fluorinated graphene sheets Type A1 Journal article
  Year 2014 Publication ACS nano Abbreviated Journal Acs Nano  
  Volume 8 Issue 8 Pages 7801-7808  
  Keywords (down) A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract Single-sided fluorination has been predicted to open an electronic band gap in graphene and to exhibit unique electronic and magnetic properties; however, this has not been substantiated by experimental reports. Our comprehensive experimental and theoretical study of this material on a SiC(0001) substrate shows that single-sided fluorographene exhibits two phases, a stable one with a band gap of similar to 6 eV and a metastable one, induced by UV irradiation, with a band gap of similar to 2.5 eV. The metastable structure, which reverts to the stable “ground-state” phase upon annealing under emission of blue light, in our view is induced by defect states, based on the observation of a nondispersive electronic state at the top of the valence band, not unlike that found in organic molecular layers. Our structural data show that the stable C2F ground state has a “boat” structure, in agreement with our X-ray magnetic circular dichroism data, which show the absence of an ordered magnetic phase. A high flux of UV or X-ray photons removes the fluorine atoms, demonstrating the possibility of lithographically patterning conducting regions into an otherwise semiconducting 2D material.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000340992300025 Publication Date 2014-08-09  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1936-0851;1936-086X; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 13.942 Times cited 23 Open Access  
  Notes Approved Most recent IF: 13.942; 2014 IF: 12.881  
  Call Number UA @ lucian @ c:irua:119263 Serial 1857  
Permanent link to this record
 
 
Author Tongay, S.; Sahin, H.; Ko, C.; Luce, A.; Fan, W.; Liu, K.; Zhou, J.; Huang, Y.S.; Ho, C.H.; Yan, J.; Ogletree, D.F.; Aloni, S.; Ji, J.; Li, S.; Li, J.; Peeters, F.M.; Wu, J.; doi  openurl
  Title Monolayer behaviour in bulk ReS2 due to electronic and vibrational decoupling Type A1 Journal article
  Year 2014 Publication Nature communications Abbreviated Journal Nat Commun  
  Volume 5 Issue Pages 3252  
  Keywords (down) A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract Semiconducting transition metal dichalcogenides consist of monolayers held together by weak forces where the layers are electronically and vibrationally coupled. Isolated monolayers show changes in electronic structure and lattice vibration energies, including a transition from indirect to direct bandgap. Here we present a new member of the family, rhenium disulphide (ReS2), where such variation is absent and bulk behaves as electronically and vibrationally decoupled monolayers stacked together. From bulk to monolayers, ReS2 remains direct bandgap and its Raman spectrum shows no dependence on the number of layers. Interlayer decoupling is further demonstrated by the insensitivity of the optical absorption and Raman spectrum to interlayer distance modulated by hydrostatic pressure. Theoretical calculations attribute the decoupling to Peierls distortion of the 1T structure of ReS2, which prevents ordered stacking and minimizes the interlayer overlap of wavefunctions. Such vanishing interlayer coupling enables probing of two-dimensional-like systems without the need for monolayers.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000332666700010 Publication Date 2014-02-06  
  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 806 Open Access  
  Notes ; This work was supported by the United States Department of Energy Early Career Award DE-FG02-11ER46796. The high pressure part of this work was supported by COMPRES, the Consortium for Materials Properties Research in Earth Sciences, under National Science Foundation Cooperative Agreement EAR 11-577758. The electron microscopy and nano-Auger measurements were supported by the user programme at the Molecular Foundry, which was supported by the Office of Science, Office of Basic Energy Sciences, of the United States Department of Energy under contract no. DE-AC02-05CH11231. S. A. gratefully acknowledges Dr Virginia Altoe of the Molecular Foundry for help with the TEM data acquisition and analysis. J.L. acknowledges support from the Natural Science Foundation of China for Distinguished Young Scholar (grant nos. 60925016 and 91233120). Y.-S.H. and C.-H. H. acknowledge support from the National Science Council of Taiwan under project nos. NSC 100-2112-M-011-001-MY3 and NSC 101-2221-E-011-052-MY3. H. S. was supported by the FWO Pegasus Marie Curie Long Fellowship programme. The DFT 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 Centre. ; Approved Most recent IF: 12.124; 2014 IF: 11.470  
  Call Number UA @ lucian @ c:irua:119247 Serial 2192  
Permanent link to this record
 
 
Author Esfahani; Leenaerts, O.; Sahin, H.; Partoens, B.; Peeters, F.M. doi  openurl
  Title Structural transitions in monolayer MOS2 by lithium adsorption Type A1 Journal article
  Year 2015 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C  
  Volume 119 Issue 119 Pages 10602-10609  
  Keywords (down) A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract Based on first-principles calculations, we study the structural stability of the H and T phases of monolayer MoS2 upon Li doping. Our calculations demonstrate that it is possible to stabilize a distorted T phase of MoS2 over the H phase through adsorption of Li atoms on the MoS2 surface. Through molecular dynamics and phonon calculations, we show that the T phase of MoS2 is dynamically unstable and undergoes considerable distortions. The type of distortion depends on the concentration of adsorbed Li atoms and changes from zigzag-like to diamond-like when increasing the Li doping. There exists a substantial energy barrier to transform the stable H phase to the distorted T phases, which is considerably reduced by increasing the concentration of Li atoms. We show that it is necessary that the Li atoms adsorb on both sides of the MoS2 monolayer to reduce the barrier sufficiently. Two processes are examined that allow for such two-sided adsorption, namely, penetration through the MoS2 layer and diffusion over the MoS2 surface. We show that while there is only a small barrier of 0.24 eV for surface diffusion, the amount of energy needed to pass through a pure MoS2 layer is of the order of similar or equal to 2 eV. However, when the MoS2 layer is covered with Li atoms the amount of energy that Li atoms should gain to penetrate the layer is drastically reduced and penetration becomes feasible.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Washington, D.C. Editor  
  Language Wos 000354912200051 Publication Date 2015-04-07  
  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 96 Open Access  
  Notes ; This work was supported by the Fonds Wetenschappelijk Onderzoek (FWO-Vl) and the Methusalem program of the Flemish government. H. S is supported by an FWO Pegasus-Long Marie Curie fellowship. The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center), funded by the Hercules Foundation and the Flemish Government department EWI. ; Approved Most recent IF: 4.536; 2015 IF: 4.772  
  Call Number c:irua:126409 Serial 3270  
Permanent link to this record
 
 
Author Kang, J.; Sahin, H.; Peeters, F.M. doi  openurl
  Title Tuning carrier confinement in the MoS2/WS2 lateral heterostructure Type A1 Journal article
  Year 2015 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C  
  Volume 119 Issue 119 Pages 9580-9586  
  Keywords (down) A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract To determine and control the spatial confinement of charge carriers is of importance for nanoscale optoelectronic device applications. Using first-principles calculations, we investigate the tunability of band alignment and Charge localization in lateral and combined lateral vertical heterostructures of MoS2 and WS2. First, we Show that a type-II to type-I band alignment transition takes place when tensile strain is applied on the WS2 region. This band alignment transition is a result of the different response of the band edge states with strain and is caused by their different wave function characters. Then we show that the presence of the grain boundary introduces localized in-gap states. The boundary at the armchair interface significantly modifies the charge distribution of the valence band maximum (VBM) state, whereas in a heterostructure with tilt grain domains both conducation band maximum (CBM) and VBM are found to be localized around the grain boundary. We also found that the thickness of the constituents in a lateral heterostructure also determines how the electrons and holes are confined. Creating combined lateral vertical heterostructures of MOS2/WS2 provides another way cif tuning the charge confinement. These results provide possible ways to tune the carrier confinement in MoS2/WS2 heterostructures, which are interesting for its practical: applications in the future.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Washington, D.C. Editor  
  Language Wos 000353930700066 Publication Date 2015-04-07  
  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 73 Open Access  
  Notes ; This work was supported by the Methusalem program of the Flemish government. H.S. is supported by a FWO Pegasus Marie Curie-long Fellowship and J.K. by a FWO Pegasus Marie Curie-short Fellowship. ; Approved Most recent IF: 4.536; 2015 IF: 4.772  
  Call Number c:irua:126381 Serial 3747  
Permanent link to this record
 
 
Author Yang, S.; Wang, C.; Sahin, H.; Chen, H.; Li, Y.; Li, S.S.; Suslu, A.; Peeters, F.M.; Liu, Q.; Li, J.; Tongay, S.; doi  openurl
  Title Tuning the optical, magnetic, and electrical properties of ReSe2 by nanoscale strain engineering Type A1 Journal article
  Year 2015 Publication Nano letters Abbreviated Journal Nano Lett  
  Volume 15 Issue 15 Pages 1660-1666  
  Keywords (down) A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract Creating materials with ultimate control over their physical properties is vital for a wide range of applications. From a traditional materials design perspective, this task often requires precise control over the atomic composition and structure. However, owing to their mechanical properties, low-dimensional layered materials can actually withstand a significant amount of strain and thus sustain elastic deformations before fracture. This, in return, presents a unique technique for tuning their physical properties by strain engineering. Here, we find that local strain induced on ReSe2, a new member of the transition metal dichalcogenides family, greatly changes its magnetic, optical, and electrical properties. Local strain induced by generation of wrinkle (1) modulates the optical gap as evidenced by red-shifted photoluminescence peak, (2) enhances light emission, (3) induces magnetism, and (4) modulates the electrical properties. The results not only allow us to create materials with vastly different properties at the nanoscale, but also enable a wide range of applications based on 2D materials, including strain sensors, stretchable electrodes, flexible field-effect transistors, artificial-muscle actuators, solar cells, and other spintronic, electromechanical, piezoelectric, photonic devices.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Washington Editor  
  Language Wos 000351188000033 Publication Date 2015-02-02  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1530-6984;1530-6992; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 12.712 Times cited 314 Open Access  
  Notes ; This work is supported by Arizona State University, Research Seeding Program, the National Natural Science Foundation of China (91233120), and the National Basic Research Program of China (2011CB921901). Q., Liu acknowledges the support to this work by NSFC (10974037), NBRPC (2010CB934102), and the CAS Strategy Pilot program (XDA 09020300). S. Yang acknowledges financial support from China Postdoctoral Science Foundation (No. 2013M540127). ; Approved Most recent IF: 12.712; 2015 IF: 13.592  
  Call Number c:irua:125480 Serial 3758  
Permanent link to this record
 
 
Author Iyikanat, F.; Sahin, H.; Senger, R.T.; Peeters, F.M. doi  openurl
  Title Vacancy formation and oxidation characteristics of single layer TiS3 Type A1 Journal article
  Year 2015 Publication The journal of physical chemistry: C : nanomaterials and interfaces Abbreviated Journal J Phys Chem C  
  Volume 119 Issue 119 Pages 10709-10715  
  Keywords (down) A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract The structural, electronic, and magnetic properties of pristine, defective, and oxidized monolayer TiS3 are investigated using first-principles calculations in the framework of density functional theory. We found that a single layer of TiS3 is a direct band gap semiconductor, and the bonding nature of the crystal is fundamentally different from other transition metal chalcogenides. The negatively charged surfaces of single layer TiS3 makes this crystal a promising material for lubrication applications. The formation energies of possible vacancies, i.e. S, Ti, TiS, and double S, are investigated via total energy optimization calculations. We found that the formation of a single S vacancy was the most likely one among the considered vacancy types. While a single S vacancy results in a nonmagnetic, semiconducting character with an enhanced band gap, other vacancy types induce metallic behavior with spin polarization of 0.3-0.8 mu(B). The reactivity of pristine and defective TiS3 crystals against oxidation was investigated using conjugate gradient calculations where we considered the interaction with atomic O, O-2, and O-3. While O-2 has the lowest binding energy with 0.05-0.07 eV, O-3 forms strong bonds stable even at moderate temperatures. The strong interaction (3.9-4.0 eV) between atomic O and TiS3 results in dissociative adsorption of some O-containing molecules. In addition, the presence of S-vacancies enhances the reactivity of the surface with atomic O, whereas it had a negative effect on the reactivity with O-2 and O-3 molecules.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Washington, D.C. Editor  
  Language Wos 000354912200063 Publication Date 2015-04-28  
  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 51 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. RI., H.S., and R.T.S. acknowledge the support from TUBITAK through project 114F397. ; Approved Most recent IF: 4.536; 2015 IF: 4.772  
  Call Number c:irua:126410 Serial 3829  
Permanent link to this record
 
 
Author Pant, A.; Torun, E.; Chen, B.; Bhat, S.; Fan, X.; Wu, K.; Wright, D.P.; Peeters, F.M.; Soignard, E.; Sahin, H.; Tongay, S. pdf  doi
openurl 
  Title Strong dichroic emission in the pseudo one dimensional material ZrS3 Type A1 Journal article
  Year 2016 Publication Nanoscale Abbreviated Journal Nanoscale  
  Volume 8 Issue 8 Pages 16259-16265  
  Keywords (down) A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract Zirconium trisulphide (ZrS3), a member of the layered transition metal trichalcogenides (TMTCs) family, has been studied by angle-resolved photoluminescence spectroscopy (ARPLS). The synthesized ZrS3 layers possess a pseudo one-dimensional nature where each layer consists of ZrS3 chains extending along the b-lattice direction. Our results show that the optical properties of few-layered ZrS3 are highly anisotropic as evidenced by large PL intensity variation with the polarization direction. Light is efficiently absorbed when the E-field is polarized along the chain (b-axis), but the field is greatly attenuated and absorption is reduced when it is polarized vertical to the 1D-like chains as the wavelength of the exciting light is much longer than the width of each 1D chain. The observed PL variation with polarization is similar to that of conventional 1D materials, i.e., nanowires, and nanotubes, except for the fact that here the 1D chains interact with each other giving rise to a unique linear dichroism response that falls between the 2D (planar) and 1D (chain) limit. These results not only mark the very first demonstration of PL polarization anisotropy in 2D systems, but also provide novel insight into how the interaction between adjacent 1D-like chains and the 2D nature of each layer influences the overall optical anisotropy of pseudo-1D materials. Results are anticipated to have an impact on optical technologies such as polarized detectors, near-field imaging, communication systems, and bio-applications relying on the generation and detection of polarized light.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000384531600018 Publication Date 2016-08-09  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2040-3364 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 7.367 Times cited 54 Open Access  
  Notes ; S. Tongay gratefully acknowledges support from NSF DMR-1552220. 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 postdoctoral fellowship. ; Approved Most recent IF: 7.367  
  Call Number UA @ lucian @ c:irua:144656 Serial 4116  
Permanent link to this record
 
 
Author Meng, X.; Pant, A.; Cai, H.; Kang, J.; Sahin, H.; Chen, B.; Wu, K.; Yang, S.; Suslu, A.; Peeters, F.M.; Tongay, S.; doi  openurl
  Title Engineering excitonic dynamics and environmental stability of post-transition metal chalcogenides by pyridine functionalization technique Type A1 Journal article
  Year 2015 Publication Nanoscale Abbreviated Journal Nanoscale  
  Volume 7 Issue 7 Pages 17109-17115  
  Keywords (down) A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract http://cmt.ua.ac.be/hsahin/publishedpapers/46.pdf  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Cambridge Editor  
  Language Wos http://cmt.ua.ac.be/hsahin/publishedpapers/46.pdf Publication Date 2015-09-24  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2040-3364 ISBN Additional Links UA library record; http://cmt.ua.ac.be/hsahin/publishedpapers/46.pdf; WoS full record; WoS citing articles  
  Impact Factor 7.367 Times cited 11 Open Access  
  Notes ; ; Approved Most recent IF: 7.367; 2015 IF: 7.394  
  Call Number UA @ lucian @ c:irua:129434 Serial 4175  
Permanent link to this record
 
 
Author Cai, H.; Kang, J.; Sahin, H.; Chen, B.; Suslu, A.; Wu, K.; Peeters, F.; Meng, X.; Tongay, S. pdf  doi
openurl 
  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 (down) 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 Suslu, A.; Wu, K.; Sahin, H.; Chen, B.; Yang, S.; Cai, H.; Aoki, T.; Horzum, S.; Kang, J.; Peeters, F.M.; Tongay, S.; url  doi
openurl 
  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 (down) 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  
Permanent link to this record
 
 
Author Kiymaz, D.; Yagmurcukardes, M.; Tomak, A.; Sahin, H.; Senger, R.T.; Peeters, F.M.; Zareie, H.M.; Zafer, C. doi  openurl
  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 (down) 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  
Permanent link to this record
 
 
Author Tomak, A.; Bacaksiz, C.; Mendirek, G.; Sahin, H.; Hur, D.; Gorgun, K.; Senger, R.T.; Birer, O.; Peeters, F.M.; Zareie, H.M. pdf  doi
openurl 
  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 (down) 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  
Permanent link to this record
 
 
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. url  doi
openurl 
  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 (down) 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  
Permanent link to this record
 
 
Author Badalov, S.V.; Yagmurcukardes, M.; Peeters, F.M.; Sahin, H. url  doi
openurl 
  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 (down) 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 Kahraman, Z.; Kandemir, A.; Yagmurcukardes, M.; Sahin, H. url  doi
openurl 
  Title Single-layer Janus-type platinum dichalcogenides and their heterostructures 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 7 Pages 4549-4557  
  Keywords (down) A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract Ultrathin two-dimensional Janus-type platinum dichalcogenide crystals formed by two different atoms at opposite surfaces are investigated by performing state-of-the-art density functional theory calculations. First, it is shown that single-layer PtX2 structures (where X = S, Se, or Te) crystallize into the dynamically stable IT phase and are indirect band gap semiconductors. It is also found that the substitutional chalcogen doping in all PtX2 structures is favorable via replacement of surface atoms with a smaller chalcogen atom, and such a process leads to the formation of Janus-type platinum dichalcogenides (XPtY, where X and Y stand for S, Se, or Te) which are novel single-layer crystals. While all Janus structures are indirect band gap semiconductors as their binary analogues, their Raman spectra show distinctive features that stem from the broken out-of-plane symmetry. In addition, it is revealed that the construction of Janus crystals enhances the piezoelectric constants of PtX2 crystals significantly both in the in plane and in the out-of-plane directions. Moreover, it is shown that vertically stacked van der Waals heterostructures of binary and ternary (Janus) platinum dichalcogenides offer a wide range of electronic features by forming bilayer heterojunctions of type-I, type-II, and type-III, respectively. Our findings reveal that Janus-type ultrathin platinum dichalcogenide crystals are quite promising materials for optoelectronic device applications.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000459836900071 Publication Date 2019-01-24  
  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. and Z.K. acknowledge financial support from the TUBITAK under the project number 117F095. This work is supported by the Flemish Science Foundation (FWO-Vl) by a post-doctoral fellowship (M.Y.). H.S. acknowledges support from Turkiye Bilimler Akademisi-Turkish Academy of Sciences under the GEBIP program. ; Approved Most recent IF: 4.536  
  Call Number UA @ admin @ c:irua:158617 Serial 5229  
Permanent link to this record
 
 
Author Sreepal, V.; Yagmurcukardes, M.; Vasu, K.S.; Kelly, D.J.; Taylor, S.F.R.; Kravets, V.G.; Kudrynskyi, Z.; Kovalyuk, Z.D.; Patane, A.; Grigorenko, A.N.; Haigh, S.J.; Hardacre, C.; Eaves, L.; Sahin, H.; Geim, A.K.; Peeters, F.M.; Nair, R.R. url  doi
openurl 
  Title Two-dimensional covalent crystals by chemical conversion of thin van der Waals materials Type A1 Journal article
  Year 2019 Publication Nano letters Abbreviated Journal Nano Lett  
  Volume 19 Issue 9 Pages 6475-6481  
  Keywords (down) A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract Most of the studied two-dimensional (2D) materials have been obtained by exfoliation of van der Waals crystals. Recently, there has been growing interest in fabricating synthetic 2D crystals which have no layered bulk analogues. These efforts have been focused mainly on the surface growth of molecules in high vacuum. Here, we report an approach to making 2D crystals of covalent solids by chemical conversion of van der Waals layers. As an example, we used 2D indium selenide (InSe) obtained by exfoliation and converted it by direct fluorination into indium fluoride (InF3), which has a nonlayered, rhombohedral structure and therefore cannot possibly be obtained by exfoliation. The conversion of InSe into InF3 is found to be feasible for thicknesses down to three layers of InSe, and the obtained stable InF3 layers are doped with selenium. We study this new 2D material by optical, electron transport, and Raman measurements and show that it is a semiconductor with a direct bandgap of 2.2 eV, exhibiting high optical transparency across the visible and infrared spectral ranges. We also demonstrate the scalability of our approach by chemical conversion of large-area, thin InSe laminates obtained by liquid exfoliation, into InF3 films. The concept of chemical conversion of cleavable thin van der Waals crystals into covalently bonded noncleavable ones opens exciting prospects for synthesizing a wide variety of novel atomically thin covalent crystals.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000486361900083 Publication Date 2019-08-20  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1530-6984 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 12.712 Times cited 32 Open Access  
  Notes ; This work was supported by the Royal Society, the European Research Council (contract 679689 and EvoluTEM 715502), and Engineering and Physical Sciences Research Council, U.K. (EP/N013670/1), The authors acknowledge the use of the facilities at the Henry Royce Institute for Advanced Materials and associated support services. H.S. acknowledges financial support from the Scientific and Technological Research Council of Turkey (TUBITAK) under Project No. 117F095. M.Y. acknowledges the Flemish Science Foundation (FWO-Vl) for a postdoctoral fellowship. S.J.H. and D.J.K. acknowledge support from EPSRC (EP/P009050/1) and the NowNANO CDT. ; Approved Most recent IF: 12.712  
  Call Number UA @ admin @ c:irua:162818 Serial 5431  
Permanent link to this record
 
 
Author Eren, I.; Ozen, S.; Sozen, Y.; Yagmurcukardes, M.; Sahin, H. url  doi
openurl 
  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 (down) 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 Yagmurcukardes, M.; Sozen, Y.; Baskurt, M.; Peeters, F.M.; Sahin, H. doi  openurl
  Title Interface-dependent phononic and optical properties of GeO/MoSO heterostructures Type A1 Journal article
  Year 2021 Publication Nanoscale Abbreviated Journal Nanoscale  
  Volume Issue Pages  
  Keywords (down) A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract The interface-dependent electronic, vibrational, piezoelectric, and optical properties of van der Waals heterobilayers, formed by buckled GeO (b-GeO) and Janus MoSO structures, are investigated by means of first-principles calculations. The electronic band dispersions show that O/Ge and S/O interface formations result in a type-II band alignment with direct and indirect band gaps, respectively. In contrast, O/O and S/Ge interfaces give rise to the formation of a type-I band alignment with an indirect band gap. By considering the Bethe-Salpeter equation (BSE) on top of G(0)W(0) approximation, it is shown that different interfaces can be distinguished from each other by means of the optical absorption spectra as a consequence of the band alignments. Additionally, the low- and high-frequency regimes of the Raman spectra are also different for each interface type. The alignment of the individual dipoles, which is interface-dependent, either weakens or strengthens the net dipole of the heterobilayers and results in tunable piezoelectric coefficients. The results indicate that the possible heterobilayers of b-GeO/MoSO asymmetric structures possess various electronic, optical, and piezoelectric properties arising from the different interface formations and can be distinguished by means of various spectroscopic techniques.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000738899600001 Publication Date 2021-12-09  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2040-3364 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 7.367 Times cited 2 Open Access Not_Open_Access  
  Notes Approved Most recent IF: 7.367  
  Call Number UA @ admin @ c:irua:184722 Serial 6998  
Permanent link to this record
 
 
Author Sivek, J.; Sahin, H.; Partoens, B.; Peeters, F.M. url  doi
openurl 
  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 (down) 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  
  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 Sahin, H.; Peeters, F.M. url  doi
openurl 
  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 (down) 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  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000315146500008 Publication Date 2013-02-19  
  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 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 Sahin, H.; Tongay, S.; Horzum, S.; Fan, W.; Zhou, J.; Li, J.; Wu, J.; Peeters, F.M. url  doi
openurl 
  Title Anomalous Raman spectra and thickness-dependent electronic properties of WSe2 Type A1 Journal article
  Year 2013 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B  
  Volume 87 Issue 16 Pages 165409-6  
  Keywords (down) A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Typical Raman spectra of transition-metal dichalcogenides (TMDs) display two prominent peaks, E-2g and A(1g), that are well separated from each other. We find that these modes are degenerate in bulk WSe2 yielding one single Raman peak in contrast to other TMDs. As the dimensionality is lowered, the observed peak splits in two. In contrast, our ab initio calculations predict that the degeneracy is retained even for WSe2 monolayers. Interestingly, for minuscule biaxial strain, the degeneracy is preserved, but once the crystal symmetry is broken by a small uniaxial strain, the degeneracy is lifted. Our calculated phonon dispersion for uniaxially strained WSe2 shows a good match to the measured Raman spectrum, which suggests that uniaxial strain exists in WSe2 flakes, possibly induced during the sample preparation and/or as a result of the interaction between WSe2 and the substrate. Furthermore, we find that WSe2 undergoes an indirect-to-direct band-gap transition from bulk to monolayers, which is ubiquitous for semiconducting TMDs. These results not only allow us to understand the vibrational and electronic properties of WSe2, but also point to effects of the interaction between the monolayer TMDs and the substrate on the vibrational and electronic properties. DOI: 10.1103/PhysRevB.87.165409  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000317195400007 Publication Date 2013-04-05  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.836 Times cited 365 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 the FWO Pegasus Marie Curie Long Fellowship program. ; Approved Most recent IF: 3.836; 2013 IF: 3.664  
  Call Number UA @ lucian @ c:irua:108471 Serial 134  
Permanent link to this record
 
 
Author Çakir, D.; Sahin, H.; Peeters, F.M. pdf  doi
openurl 
  Title Doping of rhenium disulfide monolayers : a systematic first principles study Type A1 Journal article
  Year 2014 Publication Physical chemistry, chemical physics Abbreviated Journal Phys Chem Chem Phys  
  Volume 16 Issue 31 Pages 16771-16779  
  Keywords (down) A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract The absence of a direct-to-indirect band gap transition in ReS2 when going from the monolayer to bulk makes it special among the other semiconducting transition metal dichalcogenides. The functionalization of this promising layered material emerges as a necessity for the next generation technological applications. Here, the structural, electronic, and magnetic properties of substitutionally doped ReS2 monolayers at either the S or Re site were systematically studied by using first principles density functional calculations. We found that substitutional doping of ReS2 depends sensitively on the growth conditions of ReS2. Among the large number of non-metallic atoms, namely H, B, C, Se, Te, F, Br, Cl, As, P. and N, we identified the most promising candidates for n-type and p-type doping of ReS2. While Cl is an ideal candidate for n-type doping, P appears to be the most promising candidate for p-type doping of the ReS2 monolayer. We also investigated the doping of ReS2 with metal atoms, namely Mo, W, Ti, V. Cr, Co, Fe, Mn, Ni, Cu, Nb, Zn, Ru, Os and Pt. Mo, Nb, Ti, and V atoms are found to be easily incorporated in a single layer of ReS2 as substitutional impurities at the Re site for all growth conditions considered in this work. Tuning chemical potentials of dopant atoms energetically makes it possible to dope ReS2 with Fe, Co, Cr, Mn, W, Ru, and Os at the Re site. We observe a robust trend for the magnetic moments when substituting a Re atom with metal atoms such that depending on the electronic configuration of dopant atoms, the net magnetic moment of the doped ReS2 becomes either 0 or 1 mu(B). Among the metallic dopants, Mo is the best candidate for p-type doping of ReS2 owing to its favorable energetics and promising electronic properties.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Cambridge Editor  
  Language Wos 000340075700048 Publication Date 2014-07-02  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1463-9076;1463-9084; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.123 Times cited 58 Open Access  
  Notes ; This work was supported by the Flemish Science Foundation (FWO-VI) 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. D.C. is supported by a FWO Pegasus-short Marie Curie Fellowship. ; Approved Most recent IF: 4.123; 2014 IF: 4.493  
  Call Number UA @ lucian @ c:irua:118742 Serial 752  
Permanent link to this record
 
 
Author Ghosh, S.; Tongay, S.; Hebard, A.F.; Sahin, H.; Peeters, F.M. doi  openurl
  Title Ferromagnetism in stacked bilayers of Pd/C60 Type A1 Journal article
  Year 2014 Publication Journal of magnetism and magnetic materials Abbreviated Journal J Magn Magn Mater  
  Volume 349 Issue Pages 128-134  
  Keywords (down) A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract We provide experimental evidence for the existence of ferromagnetism in bilayers of Pd/C-60 which is supported by theoretical calculations based on density functional theory (DFT). The observed ferromagnetism is surprising as C-60 and Pd films are both non-ferromagnetic in the non-interacting limit. Magnetization (M) versus applied field (H) data acquired at different temperatures (T) show magnetic hysteresis with typical coercive fields (H-c) on the order of 50 Oe. From the temperature-dependent magnetization M(T) we extract a Curie temperature (T-c >= 550 K) using Bloch-like power law extrapolations to high temperatures. Using DFT calculations we investigated all plausible scenarios for the interaction between the C-60 molecules and the Pd slabs, Pd single atoms and Pd clusters. DFT shows that while the C-60 molecules are nonmagnetic, Pd films have a degenerate ground state that subject to a weak perturbation, can become ferromagnetic. Calculations also show that the interaction of C-60 molecules with excess Pd atoms and with sharp edges of a Pd slab is the most likely configuration that render the system ferromagnetic Interestingly, the calculated charge transfer (0.016 e per surface Pd atom, 0.064 e per Pd for intimate contact region) between C-60 and Pd does not appear to play an important role. (C) 2013 Elsevier B.V. All rights reserved.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Amsterdam Editor  
  Language Wos 000326037600022 Publication Date 2013-08-02  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0304-8853; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.63 Times cited 8 Open Access  
  Notes ; We thank Prof. Amlan Biswas and Daniel Grant for Atomic Force Microscopy measurements. This work is supported by the National Science Foundation (NSF) under Contract Number 1005301 (AFH). The authors also thank S. Ciraci for fruitful discussions. All the computational resources have been provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H. Sahin is also supported by a FWO Pegasus Marie Curie Long Fellowship during the study. ; Approved Most recent IF: 2.63; 2014 IF: 1.970  
  Call Number UA @ lucian @ c:irua:112214 Serial 1184  
Permanent link to this record
 
 
Author Leenaerts, O.; Sahin, H.; Partoens, B.; Peeters, F.M. url  doi
openurl 
  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 (down) 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 Ozaydin, H.D.; Sahin, H.; Senger, R.T.; Peeters, F.M. doi  openurl
  Title Formation and diffusion characteristics of Pt clusters on Graphene, 1H-MoS2 and 1T-TaS2 Type A1 Journal article
  Year 2014 Publication Annalen der Physik Abbreviated Journal Ann Phys-Berlin  
  Volume 526 Issue 9-10 Pages 423-429  
  Keywords (down) A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Many experiments have revealed that the surfaces of graphene and graphene-like structures can play an active role as a host surface for clusterization of transition metal atoms. Motivated by these observations, we investigate theoretically the adsorption, diffusion and magnetic properties of Pt clusters on three different two-dimensional atomic crystals using first principles density functional theory. We found that monolayers of graphene, molybdenum disulfide (1H-MoS2) and tantalum disulfide (1T-TaS2) provide different nucleation characteristics for Pt cluster formation. At low temperatures, while the bridge site is the most favorable site where the growth of a Pt cluster starts on graphene, top-Mo and top-Ta sites are preferred on 1H-MoS2 and 1T-TaS2, respectively. Ground state structures and magnetic properties of Pt-n clusters (n= 2,3,4) on three different monolayer crystal structures are obtained. We found that the formation of Pt-2 dimer and a triangle-shaped Pt-3 cluster perpendicular to the surface are favored over the three different surfaces. While bent rhombus shaped Pt-4 is formed on graphene, the formation of tetrahedral shaped clusters are more favorable on 1H-MoS2 and 1T-TaS2. Our study of the formation of Pt-n clusters on three different monolayers provides a gateway for further exploration of nanocluster formations on various surfaces.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Leipzig Editor  
  Language Wos 000343873700015 Publication Date 2014-06-16  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0003-3804; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.039 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). H.S. is supported by a FWO Pegasus Long Marie Curie Fellowship. ; Approved Most recent IF: 3.039; 2014 IF: 3.048  
  Call Number UA @ lucian @ c:irua:121180 Serial 1247  
Permanent link to this record
 
 
Author Horzum, S.; Çakir, D.; Suh, J.; Tongay, S.; Huang, Y.-S.; Ho, C.-H.; Wu, J.; Sahin, H.; Peeters, F.M. url  doi
openurl 
  Title Formation and stability of point defects in monolayer rhenium disulfide Type A1 Journal article
  Year 2014 Publication Physical review : B : condensed matter and materials physics Abbreviated Journal Phys Rev B  
  Volume 89 Issue 15 Pages 155433  
  Keywords (down) A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Recently, rhenium disulfide (ReS2) monolayers were experimentally extracted by conventional mechanical exfoliation technique from as-grown ReS2 crystals. Unlike the well-known members of transition metal dichalcogenides (TMDs), ReS2 crystallizes in a stable distorted-1T structure and lacks an indirect to direct gap crossover. Here we present an experimental and theoretical study of the formation, energetics, and stability of the most prominent lattice defects in monolayer ReS2. Experimentally, irradiation with 3-MeV He+2 ions was used to break the strong covalent bonds in ReS2 flakes. Photoluminescence measurements showed that the luminescence from monolayers is mostly unchanged after highly energetic a particle irradiation. In order to understand the energetics of possible vacancies in ReS2 we performed systematic first-principles calculations. Our calculations revealed that the formation of a single sulfur vacancy has the lowest formation energy in both Re and S rich conditions and a random distribution of such defects are energetically more preferable. Sulfur point defects do not result in any spin polarization whereas the creation of Re-containing point defects induce magnetization with a net magnetic moment of 1-3 mu B. Experimentally observed easy formation of sulfur vacancies is in good agreement with first-principles calculations.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000337301200009 Publication Date 2014-04-28  
  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 130 Open Access  
  Notes ; This work was supported by the Flemish Science Foundation (FWO-Vl), the bilateral project FWO-TUBITAK, 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). H. S. was supported by a FWO Pegasus Long Marie Curie Fellowship. D. C. was supported by a FWO Pegasus-short Marie Curie Fellowship. ; Approved Most recent IF: 3.836; 2014 IF: 3.736  
  Call Number UA @ lucian @ c:irua:118410 Serial 1250  
Permanent link to this record
 
 
Author Sahin, H.; Leenaerts, O.; Singh, S.K.; Peeters, F.M. pdf  doi
openurl 
  Title Graphane Type A1 Journal article
  Year 2015 Publication Wiley Interdisciplinary Reviews: Computational Molecular Science Abbreviated Journal Wires Comput Mol Sci  
  Volume 5 Issue 5 Pages 255-272  
  Keywords (down) A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Atomically thin crystals have recently been the focus of attention, in particular, after the synthesis of graphene, a monolayer hexagonal crystal structure of carbon. In this novel material class, the chemically derived graphenes have attracted tremendous interest. It was shown that, although bulk graphite is a chemically inert material, the surface of single layer graphene is rather reactive against individual atoms. So far, synthesis of several graphene derivatives have been reported such as hydrogenated graphene graphane' (CH), fluorographene (CF), and chlorographene (CCl). Moreover, the stability of bromine and iodine covered graphene were predicted using computational tools. Among these derivatives, easy synthesis, insulating electronic behavior and reversibly tunable crystal structure of graphane make this material special for future ultra-thin device applications. This overview surveys structural, electronic, magnetic, vibrational, and mechanical properties of graphane. We also present a detailed overview of research efforts devoted to the computational modeling of graphane and its derivatives. Furthermore recent progress in synthesis techniques and possible applications of graphane are reviewed as well. WIREs Comput Mol Sci 2015, 5:255-272. doi: 10.1002/wcms.1216 For further resources related to this article, please visit the . Conflict of interest: The authors have declared no conflicts of interest for this article.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000352862700001 Publication Date 2015-03-12  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1759-0876; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 14.016 Times cited 54 Open Access  
  Notes ; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. H. Sahin is supported by a FWO Pegasus Long Marie Curie Fellowship. ; Approved Most recent IF: 14.016; 2015 IF: 11.885  
  Call Number c:irua:125996 Serial 1366  
Permanent link to this record
 
 
Author Bacaksiz, C.; Sahin, H.; Ozaydin, H.D.; Horzum, S.; Senger, R.T.; Peeters, F.M. url  doi
openurl 
  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 (down) A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Motivated by a recent experiment that reported the successful synthesis of hexagonal (h) AlN [Tsipas et al., Appl. Phys. Lett. 103, 251605 (2013)], we investigate structural, electronic, and vibrational properties of bulk, bilayer, and monolayer structures of h-AlN by using first-principles calculations. We show that the hexagonal phase of the bulk h-AlN is a stable direct-band-gap semiconductor. The calculated phonon spectrum displays a rigid-layer shear mode at 274 cm(-1) and an E-g mode at 703 cm(-1), which are observable by Raman measurements. In addition, single-layer h-AlN is an indirect-band-gap semiconductor with a nonmagnetic ground state. For the bilayer structure, AA'-type stacking is found to be the most favorable one, and interlayer interaction is strong. While N-layered h-AlN is an indirect-band-gap semiconductor for N = 1 – 9, we predict that thicker structures (N >= 10) have a direct band gap at the Gamma point. The number-of-layer-dependent band-gap transitions in h-AlN is interesting in that it is significantly different from the indirect-to-direct crossover obtained in the transition-metal dichalcogenides.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000350319200020 Publication Date 2015-02-27  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1098-0121;1550-235X; ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.836 Times cited 99 Open Access  
  Notes ; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). C.B. and R.T.S. acknowledge the support from TUBITAK Project No 114F397. H.S. is supported by a FWO Pegasus Long Marie Curie Fellowship. ; Approved Most recent IF: 3.836; 2015 IF: 3.736  
  Call Number c:irua:125416 Serial 1421  
Permanent link to this record
Select All    Deselect All << 1 2 3 >>
List View
 | 
Citations
 | 
Details
   print
toggle visibility
Save Citations:
Export Records:
Home CQL Search  |  Library Search  |  Show Record  |  Extract Citations Help