Theoretical Design of an Mo W S /Graphene (x=0.25/0.75) Heterojunction with Adjustable Band Gap: Potential Candidate Materials for the Next Generation of Optoelectronic Devices.

Multicomponent two-dimensional (2D) transition metal dichalcogenides (TMDCs) semiconductors based on adjustable band gap are increasingly used to design optoelectronic devices with specific spectral response. Here, we have designed the Mo W S /graphene heterostructure with adjustable band gap by adopting the combination idea of alloying and multiple heterogeneous recombination. The contact type, stability and photoelectric properties of Mo W S /graphene heterojunction were investigated theoretically. At the same time, by applying external vertical electric field to Mo W S /graphene, the regulate of heterojunction Schottky contact type was realized. The results show that Mo W S /graphene heterojunction has broad application prospects in the field of photocatalysis and Schottky devices, and is suitable for being a potential candidate material for next generation of optoelectronic devices. The design of Mo W S /graphene heterostructure enables it to obtain the advanced characteristics that are lacking in the one-component intrinsic 2D TMDCs semiconductors or graphene materials, and provides a theoretical basis for the experimental preparation of such heterojunctions.