Industrial zone-based harmful gas sensor using pure WS2 via doping transition metals (Co, Ni) - a DFT approach

Tungsten disulphide (WS2) has received a lot of interest for its usage in a variety of fields due to its acceptable bandgap and various traits/characteristics. Presently, density functional theory (DFT) has been deployed to thoroughly study the adsorption characteristics of gases (NO, NO2, NH3, BCl3, & SO2) on Y-WS2 (Y = Co, Ni) by determining the adsorption distance, adsorption energy, electron difference density, charge transfer, electron localisation function, recovery time, & work function, also by comparing the band structure, the density of states and the projected density of states. Our results show that Y-WS2 has better conductivity and enormous charge transfer than pure WS2. Additionally, the Y-WS2 exhibits stronger adsorption of more than -0.5 eV for the harmful gases NO2, BCl3, and SO2. Subsequently, for Y-WS2, there is electron localisation overlap only for the BCl3 gas adsorbed system, which highlights the chemisorption character of the gases. Due to the high adsorption energy, Y-WS2 takes a longer time to recover NO2, BCl3, and SO2 gases at ambient temperature. However, by raising the temperature to 673 K, we can quickly recover these molecules from Y-WS2 in a few microseconds. We came to the conclusion that Y-WS2 is the right approach for NO2, BCl3, and SO2 gas-sensing applications.