Year 2018, Volume 6, Issue 2, Pages 219 - 227 2018-06-01

SINGLE LAYER ReS2H2 : STABILITY, RAMAN ACTIVITY AND ELECTRONIC PROPERTIES

Elif ÜNSAL [1] , Hasan Sahin [2]

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In this study, the structural, vibrational and electronic properties of the hydrogenated single layer of ReS2 are investigated by performing the first principle calculations based on density functional theory. We found that the characteristic properties of the monolayer ReS2 can be manipulated upon the hydrogen functionalization. As the monolayer ReS2, the ReS2H2 has distorted 1Tphase; however, the bonding in Re slab significantly varies with the hydrogenation. Our results demonstrate that the full-surface hydrogenation leads to an expansion in lattice and the Re4 tetramer-chains in the monolayer ReS2 are separated into two dimers in the hydrogenated monolayer. It is calculated that the dynamically stable monolayer of ReS2H2 has 26 Raman-active vibrational modes. Constant volume specific heat calculations are also performed and the results indicate that at high temperature, the monolayer ReS2 approaches to limit of 3R before the monolayer ReS2H2. By performing the electronic band structure calculations, it is shown that when the ReS2 surface is fully hydrogenated, there occurs a direct to indirect band gap transition and the semiconducting hydrogen-induced monolayer has a band gap of 0.74 eV.
Transition Metal Dichalcogenide, Hydrogenation
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Journal Section Articles
Authors

Author: Elif ÜNSAL

Author: Hasan Sahin

Dates

Publication Date: June 1, 2018

Bibtex @ { estubtdb516016, journal = {Eskişehir Teknik Üniversitesi Bilim ve Teknoloji Dergisi B - Teorik Bilimler}, issn = {2667-419X}, address = {Eskişehir Teknik Üniversitesi}, year = {2018}, volume = {6}, pages = {219 - 227}, doi = {}, title = {SINGLE LAYER ReS2H2 : STABILITY, RAMAN ACTIVITY AND ELECTRONIC PROPERTIES}, key = {cite}, author = {ÜNSAL, Elif and Sahin, Hasan} }
APA ÜNSAL, E , Sahin, H . (2018). SINGLE LAYER ReS2H2 : STABILITY, RAMAN ACTIVITY AND ELECTRONIC PROPERTIES. Eskişehir Teknik Üniversitesi Bilim ve Teknoloji Dergisi B - Teorik Bilimler, 6 (2), 219-227. Retrieved from http://dergipark.org.tr/estubtdb/issue/42750/516016
MLA ÜNSAL, E , Sahin, H . "SINGLE LAYER ReS2H2 : STABILITY, RAMAN ACTIVITY AND ELECTRONIC PROPERTIES". Eskişehir Teknik Üniversitesi Bilim ve Teknoloji Dergisi B - Teorik Bilimler 6 (2018): 219-227 <http://dergipark.org.tr/estubtdb/issue/42750/516016>
Chicago ÜNSAL, E , Sahin, H . "SINGLE LAYER ReS2H2 : STABILITY, RAMAN ACTIVITY AND ELECTRONIC PROPERTIES". Eskişehir Teknik Üniversitesi Bilim ve Teknoloji Dergisi B - Teorik Bilimler 6 (2018): 219-227
RIS TY - JOUR T1 - SINGLE LAYER ReS2H2 : STABILITY, RAMAN ACTIVITY AND ELECTRONIC PROPERTIES AU - Elif ÜNSAL , Hasan Sahin Y1 - 2018 PY - 2018 N1 - DO - T2 - Eskişehir Teknik Üniversitesi Bilim ve Teknoloji Dergisi B - Teorik Bilimler JF - Journal JO - JOR SP - 219 EP - 227 VL - 6 IS - 2 SN - 2667-419X- M3 - UR - Y2 - 2019 ER -
EndNote %0 Eskişehir Teknik Üniversitesi Bilim ve Teknoloji Dergisi B - Teorik Bilimler SINGLE LAYER ReS2H2 : STABILITY, RAMAN ACTIVITY AND ELECTRONIC PROPERTIES %A Elif ÜNSAL , Hasan Sahin %T SINGLE LAYER ReS2H2 : STABILITY, RAMAN ACTIVITY AND ELECTRONIC PROPERTIES %D 2018 %J Eskişehir Teknik Üniversitesi Bilim ve Teknoloji Dergisi B - Teorik Bilimler %P 2667-419X- %V 6 %N 2 %R %U
ISNAD ÜNSAL, Elif , Sahin, Hasan . "SINGLE LAYER ReS2H2 : STABILITY, RAMAN ACTIVITY AND ELECTRONIC PROPERTIES". Eskişehir Teknik Üniversitesi Bilim ve Teknoloji Dergisi B - Teorik Bilimler 6 / 2 (June 2018): 219-227.
AMA ÜNSAL E , Sahin H . SINGLE LAYER ReS2H2 : STABILITY, RAMAN ACTIVITY AND ELECTRONIC PROPERTIES. Eskişehir Teknik Üniversitesi Bilim ve Teknoloji Dergisi B - Teorik Bilimler. 2018; 6(2): 219-227.
Vancouver ÜNSAL E , Sahin H . SINGLE LAYER ReS2H2 : STABILITY, RAMAN ACTIVITY AND ELECTRONIC PROPERTIES. Eskişehir Teknik Üniversitesi Bilim ve Teknoloji Dergisi B - Teorik Bilimler. 2018; 6(2): 227-219.