Hydrogen-induced structural transition in single layer ReS2. (21st July 2017)

• Record Type: Journal Article
• Authors: Yagmurcukardes, M; Bacaksiz, C; Senger, R T; Sahin, H
• Is Part Of: 2D materials. Volume 4:Number 3(2017)
• Publication Date: 2017-07-21
• Subjects: monolayer ReS2 -- structural phase transition -- anisotropic mechanical properties; Graphene -- Periodicals; Materials science -- Periodicals; Nanostructured materials -- Periodicals; 620.115
• DOI: 10.1088/2053-1583/aa78c8
• Languages: English
• ISSNs: 2053-1583

Abstract

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 ReS2 H2 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 (called1T R e 2 ) of the ReS2 H2 is dynamically stable. Unlike the bare ReS2 the1T R e 2 –ReS2 H2 structure which is formed by breaking the Re4 clusters into separated Re2 dimers, is an indirect-gap semiconductor. Furthermore, mechanical properties of the1T R e 2 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.