Electronic properties of pure and doped NbS2 and WS2 monolayers

Abstract

The two dimensional (2D) layered materials have attracted significant research interest from few decades. The layered transition metal dichalcogenides (TMDCs) are also a family member of 2D materials with formula of the type MX2, where M is a transition metal (Mo and W) and X is a chalcogen atom (S and Se). MoS2 and WS2 are being studied among other layered TMDCs. From application point of view, it is necessary to understand the electronic properties of these materials for their potential candidature in the electronic devices. Therefore, a comparative systematic study is presented to understand the electronic properties of pure and doped NbS2 and WS2 monolayer by using the density functional theory (DFT). The electronic properties of WS2 can be tuned by the external perturbations such as doping among others. Here, the change in the electronic properties, like band structure and density of states (DOS), due to the doping effect are being discussed. These properties are further elaborated to understand the effect of doping concentration. The reported results are in good agreement with the experimental observations. These findings suggest that WS2 monolayer may be the potential candidate for future electronic devices like memristors, resistive memory devices, atomic switches, optoelectronic and neuromorphic computing applications.