First principles study on the electronic structure and optical properties of Janus WSeTe with defects and strains

Abstract

A Janus monolayer can be described as a two-dimensional material with distinct anions on either side of each layer. Two of these distinct chalcogen atoms are situated in the mirror-symmetric lattice positions of the transition metal atoms and are referred to as Janus transition metal dichalcogenides (TMDs). This material breaks the out-of-plane mirror symmetry and thus has excellent properties not found in conventional TMDs. However, during material synthesis, it can generate a number of defects that can substantially alter its properties. Therefore, in this article, the changes in the electronic structure and optical properties of Janus WSeTe when generating single vacancy defects, double vacancy defects and antisite defects have been investigated using first principles study. Assess the stability of the material through computations of its phonon spectrum, AIMD simulation and defect formation energy. Analyse its bandstructure, projected density of states, and optical absorption coefficient to present the change in its properties. The results show that the easiest and most stable form of defect is the substitution of Se atom for Te atom. These defect types change the bandgap value in different ways in Janus WSeTe, which further changes the peak optical absorption coefficient. The lattice constants undergo alterations during the defect generation process. For this purpose, we also investigated the changes in the properties of Janus WSeTe and its defects when subjected to biaxial tensile and compressive strains ranging from −9% to 9 %. As the tensile and compressive strains increase, a gradual decrease in the band gap value is observed. Our findings may serve as a theoretical basis for experiments in the synthesis of Janus WSeTe and the development of electronic devices using monolayer Janus WSeTe.