Mechanical responses of two-dimensional MoTe2; pristine 2H, 1T and 1T' and 1T'/2H heterostructure

Abstract

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.

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• On the Elastic Properties and Fracture Patterns of MoX2 (X = S, Se, Te) Membranes: A Reactive Molecular Dynamics Study
• Ferroelastic switching with van der Waals direction transformation in layered PdSe2 driven by uniaxial and shear strain