Light‐Induced Ambient Degradation of Few‐Layer Black Phosphorus: Mechanism and Protection

The environmental instability of single- or few-layer black phosphorus (BP) has become a major hurdle for BP-based devices. The degradation mechanism remains unclear and finding ways to protect BP from degradation is still highly challenging. Based on ab initio electronic structure calculations and molecular dynamics simulations, a three-step picture on the ambient degradation of BP is provided: generation of superoxide under light, dissociation of the superoxide, and eventual breakdown under the action of water. The well-matched band gap and band-edge positions for the redox potential accelerates the degradation of thinner BP. Furthermore, it was found that the formation of P-O-P bonds can greatly stabilize…

• NN
  National Natural Science Foundation of China

  Awards: 21373045, 11404056, 21525311
• SR
  Specialized Research Fund for the Doctoral Program of Higher Education of China

  Awards: 20130092120042, 20130092110029