Fundamental Insights into the Performance Deterioration of Phosphorene due to Oxidation: A GW Method Investigation

Abstract

Abstract Degradation of phosphorene due to oxidation in air is extremely harmful to its performance in electronics and optoelectronics. Origin of this phenomenon is still debated and remains elusive. Through the state‐of‐the‐art first‐principles theoretical approach, GW method, it is believed that it is actually the vacancy–oxygen complex, formed by a single vacancy and an oxygen impurity nearby, that could lead to deep defect states in the bandgap and therefore deteriorate the performance of phosphorene, while isolated oxygen defects are electronically inactive. This information will be very helpful for protecting phosphorene from deterioration.