Abstract

Two-dimensional (2D) metal dichalcogenides have recently fascinated the consideration of researchers due to their exceptional electronic and optical characteristics. Despite this, the higher photo-generated carrier recombination rate constrains their technical utilization. Implementing a promising approach may result in the construction of 2D heterostructures, which may improve photocatalytic activity. This article presents the electronic structure, optical, thermodynamical, and photocatalytic characteristics of MoSe2/GaN heterostructures. In 2D-MoSe2/GaN, the MoSe2 and GaN nanosheets interact through the van der Waals forces with a binding energy of -1.72 eV. The electronic structures of the heterostructure confirm that it is a type-II indirect band-gap semiconductor with a band-gap of 1.71 eV. Work function studies revealed that the studied heterojunctions exhibit enhanced photocatalytic activity.