Electronic Properties of MTe₂/AsI₃(M=Mo and W) Van der Waals Heterostructures

School of Electronics Science and Engineering, University of Electronic Science and Technology of China, Chengdu, 610054, China

^* Corresponding author: zgwang@uestc.edu.cn

Abstract

Two dimensional (2D) materials with unique physical or chemical prperties has triggered worldwide interest in the fields of material science, condensed matter physics, and devices physics. Vertically stacking different 2D materials enables the creation of a large variety of van der Waals heterostructures. The van der Waals heterostructures robust the merits of the 2D materials electronic prperties. Using density functional theory calculations, the electronic structure of MTe₂/AsI₃(M=Mo and W) Van der Waals heterostructures are investigated in this work. The results show by stacking MTe2(M=Mo and W) and AsI3 vertically, a strongly binding vdW heterostructure with a type-II band alignment can be formed, which gives expectation of high multifunctional electronic performance. This theoretical study provides vital insights of 2D materials and their heterostructures which could be potential candidates for future nanoelectronic applications.