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.
Abstract
The effects of Cu doping and the adsorption of six small molecules (NO, NO2, NH3, CO, SO2, H2S) on the geometric structure and electronic properties of two-dimensional P3S-I monolayer were...