Strain-dependent modulation of conductivity in single layer transition-metal dichalcogenides

Abstract

Quantum conductance calculations on the mechanically deformed monolayers of MoS${}_2$ and WS${}_2$ were performed using the non-equlibrium Green's functions method combined with the Landauer-Büttiker approach for ballistic transport together with the density-functional based tight binding (DFTB) method. Tensile strain and compression causes significant changes in the electronic structure of TMD single layers and eventually the transition semiconductor-metal occurs for elongations as large as ~11% for the 2D-isotropic deformations in the hexagonal structure. This transition enhances the electron transport in otherwise semiconducting materials.

Submitted to PRB on 15.01.13, contains 13 pages, 6 figures

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