Records |
Author |
Aydin, H.; Bacaksiz, C.; Yagmurcukardes, N.; Karakaya, C.; Mermer, O.; Can, M.; Senger, R.T.; Sahin, H.; Selamet, Y. |
Title |
Experimental and computational investigation of graphene/SAMs/n-Si Schottky diodes |
Type |
A1 Journal article |
Year |
2018 |
Publication |
Applied Surface Science |
Abbreviated Journal |
Appl Surf Sci |
Volume |
428 |
Issue |
428 |
Pages |
1010-1017 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
We have investigated the effect of two different self-assembled monolayers (SAMs) on electrical characteristics of bilayer graphene (BLG)/n-Si Schottky diodes. Novel 4“bis(diphenylamino)-1, 1':3”-terpheny1-5' carboxylic acids (TPA) and 4,4-di-9H-carbazol-9-y1-1,1':3'1'-terpheny1-5' carboxylic acid (CAR) aromatic SAMs have been used to modify n-Si surfaces. Cyclic voltammetry (CV) and Kelvin probe force microscopy (KPFM) results have been evaluated to verify the modification of n-Si surface. The current-voltage (I-V) characteristics of bare and SAMs modified devices show rectification behaviour verifying a Schottky junction at the interface. The ideality factors (n) from ln(I)-V dependences were determined as 2.13,1.96 and 2.07 for BLG/n-Si, BLG/TPA/n-Si and BLG/CAR/n-Si Schottky diodes, respectively. In addition, Schottky barrier height (SBH) and series resistance (Rs) of SAMs modified diodes were decreased compared to bare diode due to the formation of a compatible interface between graphene and Si as well as n-n interaction between aromatic SAMs and graphene. The CAR-based device exhibits better diode characteristic compared to the TPA-based device. Computational simulations show that the BLG/CAR system exhibits smaller energy-level-differences than the BLG/TPA, which supports the experimental findings of a lower Schottky barrier and series resistance in BLG/CAR diode. (C) 2017 Elsevier B.V. All rights reserved. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Amsterdam |
Editor |
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Language |
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Wos |
000415227000128 |
Publication Date |
2017-09-29 |
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 |
0169-4332 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor ![sorted by Impact Factor field, descending order (down)](img/sort_desc.gif) |
3.387 |
Times cited |
2 |
Open Access |
|
Notes |
; This work was supported by TUBITAK (The Scientific and Technical Research Council of Turkey) with project number 112T946. We also thank AQuReC (Applied Quantum Research Center) for Raman measurements. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. acknowledges support from Bilim Akademisi The Science Academy, Turkey under the BAGEP program. ; |
Approved |
Most recent IF: 3.387 |
Call Number |
UA @ lucian @ c:irua:154608UA @ admin @ c:irua:154608 |
Serial |
5101 |
Permanent link to this record |
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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 |
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Editor |
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Language |
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Wos |
000595860900001 |
Publication Date |
2020-10-16 |
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 |
0169-4332 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor ![sorted by Impact Factor field, descending order (down)](img/sort_desc.gif) |
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 |
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Author |
Duran, T.A.; Šabani, D.; Milošević, M.V.; Sahin, H. |
Title |
Experimental and theoretical investigation of synthesis and properties of dodecanethiol-functionalized MoS₂ |
Type |
A1 Journal article |
Year |
2023 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
|
Volume |
25 |
Issue |
40 |
Pages |
27141-27150 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Herein, we investigate the DDT (1-dodecanethiol) functionalization of exfoliated MoS2 by using experimental and theoretical tools. For the functionalization of MoS2, DDT treatment was incorporated into the conventional NMP (N-methyl pyrrolidone) exfoliation procedure. Afterward, it has been demonstrated that the functionalization process is successful through optical, morphological and theoretical analysis. The D, G and 2LA peaks seen in the Raman spectrum of exfoliated NMP-MoS2 particles, indicate the formation of graphitic species on MoS2 sheets. In addition, as the DDT ratio increases, the vacant sites on MoS2 sheets diminish. Moreover, at an optimized ratio of DDT-NMP, the maximum number of graphitic quantum dots (GQDs) is observed on MoS2 nanosheets. Specifically, the STEM and AFM data confirm that GQDs reside on the MoS2 nano-sheets and also that the particle size of the DDT-MoS2 is mostly fixed, while the NMP-MoS2 show many smaller and distributed sizes. The comparison of PL intensities of the NMP-MoS2 and DDT-MoS2 samples states a 10-fold increment is visible, and a 60-fold increment in NIR region photoluminescent properties. Moreover, our results lay out understanding and perceptions on the surface and edge chemistry of exfoliated MoS2 and open up more opportunities for MoS2 and GQD particles with broader 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 |
001076998800001 |
Publication Date |
2023-09-29 |
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 |
1463-9076; 1463-9084 |
ISBN |
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Additional Links |
UA library record; WoS full record |
Impact Factor ![sorted by Impact Factor field, descending order (down)](img/sort_desc.gif) |
3.3 |
Times cited |
|
Open Access |
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Notes |
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Approved |
Most recent IF: 3.3; 2023 IF: 4.123 |
Call Number |
UA @ admin @ c:irua:200284 |
Serial |
9033 |
Permanent link to this record |
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Author |
Iyikanat, F.; Senger, R.T.; Peeters, F.M.; Sahin, H. |
Title |
Quantum-Transport Characteristics of a p-n Junction on Single-Layer TiS3 |
Type |
A1 Journal article |
Year |
2016 |
Publication |
ChemPhysChem : a European journal of chemical physics and physical chemistry |
Abbreviated Journal |
Chemphyschem |
Volume |
17 |
Issue |
17 |
Pages |
3985-3991 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
By using density functional theory and non-equilibrium Green's function-based methods, we investigated the electronic and transport properties of a TiS3 monolayer p-n junction. We constructed a lateral p-n junction on a TiS3 monolayer using Li and F adatoms. An applied bias voltage caused significant variability in the electronic and transport properties of the TiS3 p-n junction. In addition, the spin-dependent current-volt-age characteristics of the constructed TiS3 p-n junction were analyzed. Important device characteristics were found, such as negative differential resistance and rectifying diode behaviors for spin-polarized currents in the TiS3 p-n junction. These prominent conduction properties of the TiS3 p-n junction offer remarkable opportunities for the design of nanoelectronic devices based on a recently synthesized single-layered material. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Weinheim |
Editor |
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Language |
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Wos |
000389534800018 |
Publication Date |
2016-09-29 |
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 |
1439-4235 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor ![sorted by Impact Factor field, descending order (down)](img/sort_desc.gif) |
3.075 |
Times cited |
12 |
Open Access |
|
Notes |
; This work was supported by the bilateral project between TUBITAK (through Grant No. 113T050) and the Flemish Science Foundation (FWO-Vl). The calculations were performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). FI, HS, and RTS acknowledge the support from TUBITAK Project No 114F397. H.S. acknowledges support from Bilim Akademisi-The Science Academy, Turkey under the BAGEP program. ; |
Approved |
Most recent IF: 3.075 |
Call Number |
UA @ lucian @ c:irua:140245 |
Serial |
4458 |
Permanent link to this record |
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Author |
Ozaydin, H.D.; Sahin, H.; Senger, R.T.; Peeters, F.M. |
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 |
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 |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Leipzig |
Editor |
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Language |
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Wos |
000343873700015 |
Publication Date |
2014-06-16 |
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 |
0003-3804; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor ![sorted by Impact Factor field, descending order (down)](img/sort_desc.gif) |
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 |
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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 |
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Language |
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Wos |
000444035800044 |
Publication Date |
2018-08-30 |
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 |
0021-9606 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor ![sorted by Impact Factor field, descending order (down)](img/sort_desc.gif) |
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 |
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Author |
Zhang, S.; Sahin, H.; Torun, E.; Peeters, F.; Martien, D.; DaPron, T.; Dilley, N.; Newman, N. |
Title |
Fundamental mechanisms responsible for the temperature coefficient of resonant frequency in microwave dielectric ceramics |
Type |
A1 Journal article |
Year |
2017 |
Publication |
Journal of the American Ceramic Society |
Abbreviated Journal |
J Am Ceram Soc |
Volume |
100 |
Issue |
100 |
Pages |
1508-1516 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
The temperature coefficient of resonant frequency ((f)) of a microwave resonator is determined by three materials parameters according to the following equation: (f)=-(1/2 (epsilon) + 1/2 + (L)), where (L), (epsilon), and are defined as the linear temperature coefficients of the lattice constant, dielectric constant, and magnetic permeability, respectively. We have experimentally determined each of these parameters for Ba(Zn1/3Ta2/3)O-3, 0.8 at.% Ni-doped Ba(Zn1/3Ta2/3)O-3, and Ba(Ni1/3Ta2/3)O-3 ceramics. These results, in combination with density functional theory calculations, have allowed us to develop a much improved understanding of the fundamental physical mechanisms responsible for the temperature coefficient of resonant frequency, (f). |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Columbus, Ohio |
Editor |
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Language |
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Wos |
000399610800034 |
Publication Date |
2017-02-14 |
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 |
0002-7820 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor ![sorted by Impact Factor field, descending order (down)](img/sort_desc.gif) |
2.841 |
Times cited |
6 |
Open Access |
|
Notes |
; ; |
Approved |
Most recent IF: 2.841 |
Call Number |
UA @ lucian @ c:irua:143682 |
Serial |
4597 |
Permanent link to this record |
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Author |
Ozcan, M.; Ozen, S.; Yagmurcukardes, M.; Sahin, H. |
Title |
Structural, electronic and vibrational properties of ultra-thin octahedrally coordinated structure of EuO2 |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Journal Of Magnetism And Magnetic Materials |
Abbreviated Journal |
J Magn Magn Mater |
Volume |
493 |
Issue |
493 |
Pages |
165668 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Novel stable ultra-thin phases of europium oxide are investigated by means of state-of-the-art first principles calculations. Total energy calculations show that single layers of EuO2 and Eu(OH)(2) can be stabilized in an octahedrally coordinated (1T) atomic structure. However, phonon calculations reveal that although both structures are energetically feasible, only the 1T-EuO2 phase has dynamical stability. The phonon spectrum of 1T-EuO2 displays three Raman active modes; a non-degenerate out-of-plane A(1g) mode at 353.5 cm(-1) and two doubly-degenerate in-plane E-g modes at 304.3 cm(-1). Furthermore, magnetic ground state and electronic band dispersion calculations show that the single layer EuO2 is a metal with net magnetic moment of 5(mu B) per unitcell resulting in a half-metallic ferrimagnetic behavior. Moreover, robustness of the half-metallic ferrimagnetic characteristics of EuO2 is confirmed by the application of electric field and charging. Single layer 1T-EuO2, with its stable ultra-thin structure and half-metallic ferrimagnetic feature, is a promising novel material for nanoscale electronic and spintronic 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 |
000486397800003 |
Publication Date |
2019-08-03 |
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 |
0304-8853 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor ![sorted by Impact Factor field, descending order (down)](img/sort_desc.gif) |
2.7 |
Times cited |
1 |
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 117F095. MY is supported by the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship. ; |
Approved |
Most recent IF: 2.7; 2020 IF: 2.63 |
Call Number |
UA @ admin @ c:irua:162755 |
Serial |
6323 |
Permanent link to this record |
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Author |
Kahraman, Z.; Yagmurcukardes, M.; Sahin, H. |
Title |
Functionalization of single-layer TaS₂ and formation of ultrathin Janus structures |
Type |
A1 Journal article |
Year |
2020 |
Publication |
Journal Of Materials Research |
Abbreviated Journal |
J Mater Res |
Volume |
35 |
Issue |
11 |
Pages |
1397-1406 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Ab initio calculations are performed to investigate the structural, vibrational, electronic, and piezoelectric properties of functionalized single layers of TaS2. We find that single-layer TaS2 is a suitable host material for functionalization via fluorination and hydrogenation. The one-side fluorinated (FTaS2) and hydrogenated (HTaS2) single layers display indirect gap semiconducting behavior in contrast to bare metallic TaS2. On the other hand, it is shown that as both surfaces of TaS2 are saturated anti-symmetrically, the formed Janus structure is a dynamically stable metallic single layer. In addition, it is revealed that out-of-plane piezoelectricity is created in all anti-symmetric structures. Furthermore, the Janus-type single-layer has the highest specific heat capacity to which longitudinal and transverse acoustical phonon modes have contribution at low temperatures. Our findings indicate that single-layer TaS2 is suitable for functionalization via H and F atoms that the formed, anti-symmetric structures display distinctive electronic, vibrational, and piezoelectric 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 |
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Editor |
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Language |
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Wos |
000540764300005 |
Publication Date |
2020-04-08 |
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 |
0884-2914 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor ![sorted by Impact Factor field, descending order (down)](img/sort_desc.gif) |
2.7 |
Times cited |
1 |
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 post-doctoral fellowship (M.Y.). ; |
Approved |
Most recent IF: 2.7; 2020 IF: 1.673 |
Call Number |
UA @ admin @ c:irua:170185 |
Serial |
6525 |
Permanent link to this record |
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Author |
Sivek, J.; Sahin, H.; Partoens, B.; Peeters, F.M. |
Title |
Giant magnetic anisotropy in doped single layer molybdenum disulfide and fluorographene |
Type |
A1 Journal article |
Year |
2016 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
J Phys-Condens Mat |
Volume |
28 |
Issue |
28 |
Pages |
195301 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Stable monolayer materials based on existing, well known and stable two-dimensional crystal fluorographene and molybdenum disulfide are predicted to exhibit a huge magnetocrystalline anisotropy when functionalized with adsorbed transition metal atoms at vacant sides. Ab initio calculations within the density-functional theory formalism were performed to investigate the adsorption of the transitional metals in a single S (or F) vacancy of monolayer molybdenum disulfide (or fluorographene). We found strong bonding of the transitional metal atoms to the vacant sites with binding energies ranging from 2.5 to 5.2 eV. Our calculations revealed that these systems with adsorbed metal atoms exhibit a magnetic anisotropy, specifically the structures including Os and Ir show a giant magnetocrystalline anisotropy energy of 31-101 meV. Our results demonstrate the possibility of obtaining stable monolayer materials with huge magnetocrystalline anisotropy based on preexisting, well known and stable two-dimensional crystals: fluorographene and molybdenum disulfide. We believe that the results obtained here are useful not only for deeper understanding of the origin of magnetocrystalline anisotropy but also for the design of monolayer optoelectronic devices with novel functionalities. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
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Language |
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Wos |
000374394700007 |
Publication Date |
2016-04-13 |
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 |
0953-8984 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor ![sorted by Impact Factor field, descending order (down)](img/sort_desc.gif) |
2.649 |
Times cited |
7 |
Open Access |
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Notes |
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Approved |
Most recent IF: 2.649 |
Call Number |
UA @ lucian @ c:irua:133611 |
Serial |
4185 |
Permanent link to this record |
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Author |
Ghosh, S.; Tongay, S.; Hebard, A.F.; Sahin, H.; Peeters, F.M. |
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 |
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 |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Amsterdam |
Editor |
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Language |
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Wos |
000326037600022 |
Publication Date |
2013-08-02 |
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 |
0304-8853; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor ![sorted by Impact Factor field, descending order (down)](img/sort_desc.gif) |
2.63 |
Times cited |
8 |
Open Access |
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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 |
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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 |
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Language |
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Wos |
000342821600017 |
Publication Date |
2014-08-27 |
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 |
0021-8979;1089-7550; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor ![sorted by Impact Factor field, descending order (down)](img/sort_desc.gif) |
2.068 |
Times cited |
52 |
Open Access |
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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 |
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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 |
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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 |
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Language |
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Wos |
000361636900028 |
Publication Date |
2015-09-08 |
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 |
0021-8979; 1089-7550 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor ![sorted by Impact Factor field, descending order (down)](img/sort_desc.gif) |
2.068 |
Times cited |
79 |
Open Access |
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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 |
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Author |
Torun, E.; Sahin, H.; Cahangirov, S.; Rubio, A.; Peeters, F.M. |
Title |
Anisotropic electronic, mechanical, and optical properties of monolayer WTe2 |
Type |
A1 Journal article |
Year |
2016 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
Volume |
119 |
Issue |
7 |
Pages |
074307 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Using first-principles calculations, we investigate the electronic, mechanical, and optical properties of monolayer WTe2. Atomic structure and ground state properties of monolayer WTe2 (T-d phase) are anisotropic which are in contrast to similar monolayer crystals of transition metal dichalcogenides, such as MoS2, WS2, MoSe2, WSe2, and MoTe2, which crystallize in the H-phase. We find that the Poisson ratio and the in-plane stiffness is direction dependent due to the symmetry breaking induced by the dimerization of the W atoms along one of the lattice directions of the compound. Since the semimetallic behavior of the T-d phase originates from this W-W interaction (along the a crystallographic direction), tensile strain along the dimer direction leads to a semimetal to semiconductor transition after 1% strain. By solving the Bethe-Salpeter equation on top of single shot G(0)W(0) calculations, we predict that the absorption spectrum of T-d-WTe2 monolayer is strongly direction dependent and tunable by tensile strain. (C) 2016 AIP Publishing LLC. |
Address |
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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 |
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Language |
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Wos |
000375158000022 |
Publication Date |
2016-02-19 |
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 |
0021-8979; 1089-7550 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor ![sorted by Impact Factor field, descending order (down)](img/sort_desc.gif) |
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 |
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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 |
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Corporate Author |
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Thesis |
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Publisher |
IOP Publishing |
Place of Publication |
Bristol |
Editor |
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Language |
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Wos |
000428781400003 |
Publication Date |
2018-03-07 |
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 |
2053-1591 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor ![sorted by Impact Factor field, descending order (down)](img/sort_desc.gif) |
1.068 |
Times cited |
2 |
Open Access |
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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 |