Gas adsorption on monolayer blue phosphorus: implications for environmental stability and gas sensors

Monolayer blue phosphorus has recently been synthesized by molecular beam epitaxial growth on Au(111) substrate. It is intriguing to compare this new 2D phase of phosphorus with phosphorene as to both fundamental properties and application prospects. Here, first-principles calculations are carried out to explore the adsorption behaviors of environmental gas molecules on monolayer blue phosphorus, including O-2, NO, SO2, NH3, H2O, NO2, CO2, H2S, CO, and N-2, and address their effects on the electronic properties of the material. Our calculations show that O-2 is prone to dissociate and tends to chemisorb on the blue phosphorus sheet,. phenomena which has also been observed in phosphorene. The other gas molecules can stably physisorb on monolayer blue phosphorus, showing different interaction strengths with the monolayer. These molecules induce distinct modifications to the band gap, carrier effective mass, and work function, which also depends on the molecular coverage. The responses of the electronic properties are subject to the charge transfer as well as alignment of the frontier molecular orbital levels of the gaseous molecules and band edges of the parent sheet. These results suggest that monolayer blue phosphorus is a promising candidate for novel gas sensors.