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The poor structural stability of phosphorene in air was commonly ascribed tohumidity and oxygen molecules. Recent exfoliation of phosphorene indeoxygenated water promotes the need to re-examine the role of H2O and O2molecules. Considering the presence of high population of vacancies inphosphorene, we investigate the interaction of H2O and O2 molecules withvacancy-contained phosphorene using first-principles calculations. In contrastto the common notion that physisorbed molecules tend to have a strongeradsorption at vacancy sites, we show that H2O has nearly the same adsorptionenergy at the vacancy site as that at the perfect one. Charge transfer analysisshows that O2 is a strong electron scavenger, which transfers the lone-pairelectrons of the phosphorus atoms to the 2{\pi}* antibonding orbital of O2. Asa result, the barrier for the O-O bond splitting to form O-P bonds is reducedfrom 0.81 eV at the perfect site to 0.59 eV at the defect site, leading to anabout 5000 faster oxidizing rate at the defect site than at the perfect site atroom temperature. Hence, our work reveals that the vacancy in phosphorene showsa stronger oxygen affinity than the perfect phosphorene lattice site.Structural degradation of phosphorene due to oxidization may occur rapidly atedges and grain boundaries where vacancies tend to agglomerate.

The Role of H2O and O2 Molecules and Phosphorus Vacancies in the Structure Instability of Phosphorene