Electronic and Magnetic Properties of BN Monolayer Sheets with H- or O-Saturated Vacancies: A First-Principles Study

Density functional theory (DFT) computations were performed to investigate the geometries, energetics, and electronic and magnetic properties of H- or O-saturated vacancies in monolayer BN sheets. B and N vacancies saturated with oxygen atoms show remarkable structural reconstruction, while those saturated with hydrogen atoms do not, and full H-saturation is more preferred. H-saturation basically recovers the electronic structure of BN nanosheets with B or N vacancies, while O-saturation presents variable band structures and spontaneous magnetism. Saturating vacancies with H or O provides new paths for tuning and switching the electronic and magnetic performances of BN nanosheets for potential applications to electronic and spintronic nano-devices.