Promoting sensitivity and selectivity of SF6 gas sensor based on metal (Rh, Pd, Ag)-doped monolayer GaTe: A DFT study

[Display omitted] •Atomic modification with Rh, Pd and Ag significantly enhance the adsorption and conductivity of GaTe monolayers.•Rh-GaTe, Pd-GaTe, Ag-GaTe demonstrate promise as gas-sensitive materials for detecting SF6 gas.•Rh-GaTe and Pd-GaTe serve as effective gas scavengers, capable of eliminating H2S and SO2 gases, and SOF2 gases, respectively. In this study, a novel gas-sensitive material based on transition metal (Rh, Pd and Ag) doped GaTe monolayer is proposed. The adsorption properties of Rh-GaTe, Pd-GaTe and Ag-GaTe single molecule membranes on four SF6 decomposition gases (H2S, SO2, SOF2, SO2F2) were investigated by using density functional theory (DFT). The adsorption energy, QT, DOS, work function and energy band structure were analyzed. For further analysis, differential charge density, molecular orbital theory and recovery time were also investigated. The results show that Rh-GaTe, Pd-GaTe and Ag-GaTe are promising materials for gas detection.