Tuning the electronic properties of WS2 monolayer by doping transition metals: DFT Approach

Abstract

TMDS is considered for many possible applications in different fields such as electronics, spintronics, optoelectronics, photocatalytic and photovoltaic devices on account of their superior characteristics. In this current study, we have explored the stability and the electronic characteristics of monolayer WS2 and nXWS2 (n = 1,2,3 and X = Fe, Co, Ni) systems using density functional theory (DFT). The system's stability has been calculated using the formation energy. The electronic characteristics of the systems are studied by band structure, chemical potential, chemical shift, total energy, charge transfer, formation energy, the density of states and the projected density of states of the systems. The formation energy calculation results that the nXWS2 system has greater stability than the monolayer WS2 system. The electronic property is enhanced by substituting the dopants in higher concentrations. We observed that the nFeWS2 and nCoWS2 systems possess p-type nature. The nNiWS2 system exhibits n-type nature for concentrations one and two but for the third concentration, the system slowly changes to p-type nature. These outcomes propose that the use of such dopants with higher concentrations can give a method for changing the electronic properties of the TMDS for nanoelectronics and sensing applications.