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In this paper, we investigated Ni-doped WS 2  (Ni@WS 2 ) to detect the H 2 S, SO 2 , SOF 2 , and SO 2 F 2  gases, which are also decomposition gases of SF 6  (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 SF 6  decomposition gases  i.e.  H 2 S, SO 2 , SOF 2 , SO 2 F 2  on Ni@WS 2  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 SF 6  decomposed gas on Ni modified WS 2  bandgap reduces, and as a result, conductivity also changes. The dip in bandgap after adsorption of H 2 S, SO 2 , SOF 2 , and SO 2 F 2  on Ni decorated WS 2  can be arranged as Ni@WS 2 @SO 2 F 2 &gt; Ni@WS 2 @SOF 2 &gt; Ni@WS 2 @H 2 S &gt; Ni@WS 2 @SO 2 . In brief, these investigations are very efficacious for detecting H 2 S, SO 2 , SOF 2 , and SO 2 F 2  gases, by Ni-doped WS 2  monolayer.

A DFT Based Approach to Sense the SF 6 Decomposed Gases Using Ni-doped WS 2 Monolayer