First-principles study of phenol sensing properties on β-arsenic phosphide monolayers

For the very first time, we investigate the adsorption properties of β-arsenic phosphide (β-AsP) monolayer towards the phenolic compounds using first-principles calculations. Firstly, the structural and electronic features of the β-AsP monolayer are studied. The band structure, projected density of states, charge transfer, adsorption energy, recovery time, and work function are estimated for the different phenolic compounds, such as phenol, methyl phenol, dimethyl phenol, chlorophenol, and nitrophenol, adsorbed on the β-AsP monolayer. All the compounds are physisorbed on the β-AsP monolayer surface. Especially, the phenol and chlorophenol adsorb significantly, as inferred from the variation in the band gap, work function, and recovery time results. Furthermore, the influence of external biaxial strain on phenol adsorption on the β-AsP monolayers is explored. We suggest that the β-AsP monolayer is a potential candidate for the detection of phenol and chlorophenol.