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Title: Single layer ReS2H2: stability, raman activity and electronic properties
Authors: Ünsal, Elif
Şahin, Hasan
Keywords: Rhenium disulfide
Surface functionalization
Publisher: Eskişehir Teknik Üniversitesi
Abstract: 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.
ISSN: 2146-0272
Appears in Collections:Photonics / Fotonik
Physics / Fizik
TR Dizin İndeksli Yayınlar / TR Dizin Indexed Publications Collection

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