DFT analysis of Re-modified WSe2 monolayers for adsorption of CO, C2H2, and C2H4

The sensing performances of the Rhenium (Re) doped Tungsten Diselenide (WSe₂) monolayer for detecting small gas molecules such as carbon monoxide (CO), acetylene (C₂H₂), and ethylene (C₂H₄) have been analyzed in this paper. Density functional theory and non-equilibrium Green’s function have been used to examine the electrical and geometric structures of re-adorned WSe₂ monolayer when subjected to dissolved gas analysis gases in the transformer oil. Hence, the electrochemical characteristics like Band diagram and density of states are detailed. Adsorption systems’ recovery capabilities, Mulliken population, and adsorption energy have been examined to determine their stability. Studies also show that Re-doped WSe₂ monolayer exerts deformation and as a result, the band gap narrowed down. At ambient temperature (273 K–300 K), the Re-doped WSe₂ exhibits better adsorption of C₂H₄ over C₂H₂ and CO as the C₂H₄ has higher adsorption energy compared to the C₂H₂ and CO. Besides, V–I characteristics of the Re doped WSe₂ layer after adsorption of the CO, C₂H₂, and C₂H₄ are detailed which signifies the efficacy of the Re doped WSe₂ monolayer.