Tunable electronic and optical properties of arsenene/MoTe2 van der Waals heterostructures

Abstract The effects of biaxial strain and interlayer separation on the electronic structures and optical properties of arsenene/MoTe 2 van der Waals heterostructures are investigated based on first principles density functional theory calculations. The six possible high-symmetry stacking methods are considered for arsenene/MoTe 2 heterostructures. The type I band alignment with a 1.504 eV direct band gap is obtained in the most stable arsenene/MoTe 2 heterostructure. Both biaxial strain and interlayer separation induce direct-indirect band gap transition and semiconductor–metal transition. The arsenene/MoTe 2 heterostructures have appreciable adsorption of visible light and ultraviolet light. We also consider the effects of different biaxial strains and interlayer distances on the optical properties of arsenene/MoTe 2 heterostructure, and find the optical properties can be effectively modulated by biaxial strains.