Arsenic Phosphorus Monolayer: A Promising Candidate for H2S Sensor and NO Degradation With High Sensitivity and Selectivity

The sensing behaviors of arsenic phosphorus (AsP) for nitric oxide (NO) and hydrogensulfide (H
₂
S) are investigated by means of the density functional theory and the nonequilibrium Green's function method. The calculated adsorption energy and charge transfer of H
₂
S molecule on silicon-doped AsP (Si-AsP) are 0.352 eV and 0.106 e, respectively, indicating the presence of physisorption process. The H
₂
S adsorption on aluminum-doped AsP is a chemisorption process with covalent bond formed. Furthermore, the calculated current-voltage (I-V) relation clearly shows that the substrate with and without H
₂
S adsorption exhibits distinct responses. This property indicates that Si-AsP is expected to be the high-performance H
₂
S sensor. The chemisorption is also observed in Si-/Al-doped AsP with NO molecule adsorption, suggesting the high potential in the application of NO degradation.