Oxygen vacancy in N-doped Cu2O crystals:A density functional theory study

• 来源期刊: 中国物理B（英文版）
• 关键词: oxygen vacancy nitrogen Cu2O first-principles
• 年，卷（期）: 2012,（8）
• 页码范围: 435-440
• 页数: 6页
• 语种: 英文
• DOI: 10.1088/1674-1056/21/8/087301

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 O 2p 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.