Effects of oxygen atoms and oxygen molecules on the electronic properties of modified black phosphorus

Abstract

Black phosphorus has good properties, but oxidation of the surface can damage these properties. Surface modification, as a common technique, can effectively help materials to resist oxidation. However, metal-doped does not improve the oxidation resistance in an oxygen-rich environment although this has been widely used. Here we studied the reaction between nitrogen-doped black phosphorus and atomic oxygen and O 2 using first-principles. We found that the energy band structure of modified black phosphorus changed obviously after absorbing atomic oxygen and O 2 , indicating that modified adsorption has a good effect on the regulation of band gap. In addition, when the modified black phosphorus exhibits the advantages of band gap adjustment, it is necessary to pay special attention to the problem of oxidation. Our study provides abundant data and effective guidance for black phosphorus in the field of antioxidants.