Role of strain on electronic and mechanical response of semiconducting transition-metal dichalcogenide monolayers: An ab-initio study

Articles you may be interested in Strain and electric field induced electronic properties of two-dimensional hybrid bilayers of transition-metal dichalcogenides J. Enhancement of band-to-band tunneling in mono-layer transition metal dichalcogenides two-dimensional materials by vacancy defects Appl. Band alignment of two-dimensional transition metal dichalcogenides: Application in tunnel field effect transistors Appl. A systematic density functional theory study of the electronic structure of bulk and (001) surface of transition-metals carbides We characterize the electronic structure and elasticity of monolayer transition-metal dichalcogenides MX 2 (M ¼ Mo, W, Sn, Hf and X ¼ S, Se, Te) based on 2H and 1T structures using fully relativistic first principles calculations based on density functional theory. We focus on the role of strain on the band structure and band alignment across the series of materials. We find that strain has a significant effect on the band gap; a biaxial strain of 1% decreases the band gap in the 2H structures, by as a much as 0.2 eV in MoS 2 and WS 2 , while increasing it for the 1T cases. These results indicate that strain is a powerful avenue to modulate their properties; for example, strain enables the formation of, otherwise impossible, broken gap heterostructures within the 2H class. These calculations provide insight and quantitative information for the rational development of heterostructures based on this class of materials accounting for the effect of strain.