Electrical and optical properties of NO and H2S adsorption on Arsenic Phosphorus

With the continuous development of two dimension materials technology, found that can be used in more and more application fields. The application of new sensor based on new 2D materials with higher precision has sparked an upsurge research. Here, we study by first-principles calculations the adsorption of NO and H2S gas molecules on a monolayer arsenic-phosphorus. The simulation results testify that Si-doped AsP is sensitive to H2S gas molecule with an excellent charge transfer and a moderate adsorption energy. And then we calculate the work function of a AsP sheet to different small molecules, which means that the selective adsorption of these small molecules. Such selectivity and sensitivity to adsorption makes AsP a superior gas sensor that promises wide-ranging applications, and AsP doped with Si has great potential to be high performance catalyst.