Tuning electronic and magnetic properties of single-layer PN phases by point defects

Abstract

Based on first-principles density functional calculations, we investigate how electronic and magnetic properties of single-layer phases of phosphorus nitrogene (PN) are tuned by point defects. We found that the band gaps of buckled and asymmetric washboard phases of PN decrease with the point defects. The asymmetric washboard phase of PN is found to be narrow band gap semiconductor through vacancy defects. Additionally, our results show that while bare phosphorus nitrogene phases are nonmagnetic semiconductor, they attain net magnetic moments upon decoration with vacancy defects. In this respect, we believe that functionalization of phase of PN with point defects can be utilized as spin valves.