Oxygen vacancy in N-doped Cu2O crystals： A density functional theory study
摘要
The N-doping effects on the electronic properties of Cu2O crystals are investigated using density functional theory.The calculated results show that N-doped Cu2O with or without oxygen vacancy exhibits different modifications of electronic band structure.In N anion-doped Cu2O,some N 2p states overlap and mix with the O2p valence band,leading to a slight narrowing of band gap compared with the undoped Cu2O.However,it is found that the coexistence of both N impurity and oxygen vacancy contributes to band gap widening which may account for the experimentally observed optical band gap widening by N doping.
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Min Li, 张俊英, 张跃, 等. Oxygen vacancy in N-doped Cu2O crystals： A density functional theory study[J]. 中国物理B：英文版, 2012.
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