TY  - JOUR
TI  - SINGLE LAYER ReS2H2 : STABILITY, RAMAN ACTIVITY AND ELECTRONIC PROPERTIES
AB  - In this study, the structural, vibrational and electronic properties of the hydrogenated single layer of ReS2 are investigated byperforming the first principle calculations based on density functional theory. We found that the characteristic properties ofthe monolayer ReS2 can be manipulated upon the hydrogen functionalization. As the monolayer ReS2, the ReS2H2 hasdistorted 1T phase; however, the bonding in Re slab significantly varies with the hydrogenation. Our results demonstrate thatthe full-surface hydrogenation leads to an expansion in lattice and the Re4 tetramer-chains in the monolayer ReS2 areseparated into two dimers in the hydrogenated monolayer. It is calculated that the dynamically stable monolayer of ReS2H2has 26 Raman-active vibrational modes. Constant volume specific heat calculations are also performed and the resultsindicate that at high temperature, the monolayer ReS2 approaches to limit of 3R before the monolayer ReS2H2. By performingthe electronic band structure calculations, it is shown that when the ReS2 surface is fully hydrogenated, there occurs a directto indirect band gap transition and the semiconducting hydrogen-induced monolayer has a band gap of 0.74 eV.
AU  - ŞAHİN, Hasan
AU  - ünsal, elif
DO  - 10.20290/aubtdb.463901
PY  - 2018
JO  - Eskişehir Teknik Üniversitesi Bilim ve Teknoloji Dergisi b- Teorik Bilimler
VL  - 6
IS  - 2
SN  - 2667-419X
SP  - 219
EP  - 227
DB  - TRDizin
UR  - http://search/yayin/detay/389932
ER  -