A DFT Based Approach to Sense the SF6 Decomposed Gases Using Ni-doped WS2 Monolayer

In this paper, we investigated Ni-doped WS2 (Ni@WS2) to detect the H2S, SO2, SOF2, and SO2F2 gases, which are also decomposition gases of SF6 (sulphur hexafluoride). Hence, Electron Difference density, adsorption length and energy, band structure (B.S.), charge transfer, and density of states (DOS) are detailed and studied in depth. The adsorption energy of SF6 decomposition gases i.e. H2S, SO2, SOF2, SO2F2 on Ni@WS2 are found to be −1.3, −1.46, −1.64, and −1.8 eV, respectively, which is superior as compared to other materials. It has been observed through the band structure analysis that after adsorption of SF6 decomposed gas on Ni modified WS2 bandgap reduces, and as a result, conductivity also changes. The dip in bandgap after adsorption of H2S, SO2, SOF2, and SO2F2 on Ni decorated WS2 can be arranged as Ni@WS2@SO2F2> Ni@WS2@SOF2> Ni@WS2@H2S > Ni@WS2@SO2. In brief, these investigations are very efficacious for detecting H2S, SO2, SOF2, and SO2F2 gases, by Ni-doped WS2 monolayer.