Surface-passivation-induced metallic and magnetic properties of ZnO graphitic sheet

摘要

First-principles calculations were used to investigate the electronic and magnetic properties of surface-passivated ZnO graphitic sheets. The results show that ZnO graphitic sheet with hydrogenation on both O and Zn atoms exhibits indirect band gap, while ZnO graphitic sheet is found to be metallic for hydrogenation on only O atoms and magnetic semiconducting for surface passivation by H or NH_2 on only Zn atoms. The relative stability of ZnO graphitic sheet passivated by H or NH_2 has also been discussed.