Effects of N Concentration on Electronic Structure and Optical Absorption Properties of N-doped SrTiO3 from First Principles

摘要：

　　The nitrogen concentration effects on electronic structures and optical properties of Ndoped SrTiO3 have been investigated on the basis of density functional theory (DFT) calculations.Through band structure calculation,a direct band gap is predicted in SrTiO3-xNx.Electronic structure analysis shows that the doping N could substantially lower the band gap of SrTiO3 by the presence of an impurity state of N 2p on the upper edge of the valence band.When the doping level rises,the energy gap has little further narrowing compared with that at lower doping levels.The calculations of optical properties indicate a possible optimum N-doping level in SrTiO3 with a high photo response for visible light.These conclusions are in agreement with the recent experimental results.

关键词： First principles Electronic structure Optical properties SrTiO3-xNx

作者: Chao Zhang Yongzhong Jia Yan Jing Ying Yao Jun Ma Jinhe Sun

作者单位: Graduate University of Chinese Academy of Sciences, Beijing 100049, P.R.China;Qinghai Institute of S Qinghai Institute of Salt Lakes, Chinese Academy of Sciences, Xining 810008, P.R.China

会议类型: 国际会议

会议名称: the Chinese Materials Congress 2012(2012年中国材料大会(CMC2012))

会议地点: 太原

会议语种:英文

页码: 561-568

在线出版日期: 2012-07-13（万方平台首次上网日期，不代表论文的发表时间）