Mechanical responses of two-dimensional MoTe₂; pristine 2H, 1T and 1T^′ and 1T^′/2H heterostructure

Transition metal dichalcogenides (TMD) are currently among the most interesting two-dimensional (2D) materials due to their outstanding properties. MoTe₂ involves attractive polymorphic TMD crystals which can exist in three different 2D atomic lattices of 2H, 1T and 1T^′, with diverse properties, like semiconducting and metallic electronic characters. Using the polymorphic heteroepitaxy, most recently coplanar semiconductor/metal (2H/1T^′) few-layer MoTe₂ heterostructures were experimentally synthesized, highly promising to build circuit components for next generation nanoelectronics. Motivated by the recent experimental advances, we conducted first-principles calculations to explore the mechanical properties of single-layer MoTe₂ structures. We first studied the mechanical responses of pristine and single-layer 2H-, 1T- and 1T^′-MoTe₂. In these cases we particularly analyzed the possibility of engineering of the electronic properties of these attractive 2D structures using the biaxial or uniaxial tensile loadings. Finally, the mechanical-failure responses of 1T^′/2H-MoTe₂ heterostructure were explored, which confirms the remarkable strength of this novel 2D system.