Cu-Doped P 3 S-I Monolayer: Selective and Robust Toxic Gas Detection in Ambient Environments

Key Points

• The primary aim is to explore how Cu doping affects the gas detection capabilities of P3S-I monolayer.
• Evaluated the geometric structure of Cu-doped P3S-I
• Analyzed electronic properties in response to six gas molecules
• Performed comparative adsorption studies with various small gas molecules
• Cu doping significantly enhances the adsorption of toxic gases.
• The modified P3S-I monolayer shows a selective response to NO, NO2, NH3, CO, SO2, and H2S.
• Electronic properties indicate improved sensitivity for gas detection in ambient conditions.