Please use this identifier to cite or link to this item: https://hdl.handle.net/11147/6698
Title: Hydrogen-induced structural transition in single layer ReS2
Authors: Yağmurcukardeş, Mehmet
Bacaksız, Cihan
Senger, Ramazan Tuğrul
Şahin, Hasan
Yağmurcukardeş, Mehmet
Bacaksız, Cihan
Senger, Ramazan Tuğrul
Şahin, Hasan
Keywords: Anisotropic mechanical properties
Monolayers
Structural phase transition
Issue Date: Sep-2017
Publisher: IOP Publishing Ltd.
Source: Yağmurcukardeş, M., Bacaksız, C., Senger, R. T., and Şahin, H. (2017). Hydrogen-induced structural transition in single layer ReS2. 2D Materials, 4(3). doi:10.1088/2053-1583/aa78c8
Abstract: By performing density functional theory-based calculations, we investigate how structural, electronic and mechanical properties of single layer ReS2 can be tuned upon hydrogenation of its surfaces. It is found that a stable, fully hydrogenated structure can be obtained by formation of strong S-H bonds. The optimized atomic structure of ReS2H2 is considerably different than that of the monolayer ReS2 which has a distorted-1T phase. By performing phonon dispersion calculations, we also predict that the Re2-dimerized 1T structure (called 1TRe2) of the ReS2H2 is dynamically stable. Unlike the bare ReS2 the 1TRe2–ReS2H2 structure which is formed by breaking the Re4 clusters into separated Re2 dimers, is an indirect-gap semiconductor. Furthermore, mechanical properties of the 1TRe2 phase in terms of elastic constants, in-plane stiffness (C) and Poisson ratio (ν) are investigated. It is found that full hydrogenation not only enhances the flexibility of the single layer ReS2 crystal but also increases anisotropy of the elastic constants
URI: http://doi.org/10.1088/2053-1583/aa78c8
http://hdl.handle.net/11147/6698
ISSN: 2053-1583
2053-1583
Appears in Collections:Photonics / Fotonik
Physics / Fizik
Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection

Files in This Item:
File Description SizeFormat 
6698.pdfMakale2.27 MBAdobe PDFThumbnail
View/Open
Show full item record

CORE Recommender

SCOPUSTM   
Citations

21
checked on Oct 23, 2021

WEB OF SCIENCETM
Citations

22
checked on Oct 23, 2021

Page view(s)

32
checked on Oct 28, 2021

Download(s)

44
checked on Oct 28, 2021

Google ScholarTM

Check

Altmetric


Items in GCRIS Repository are protected by copyright, with all rights reserved, unless otherwise indicated.