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

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.