The Effect of Oxygen in Σ3(114) CulnSe2 Grain Boundary

摘要：

　　Using density functional theory calculation,we show that oxygen (O) exhibits an interesting effect in CuInSe2.The Se atoms with dangling bonds in a Se-rich Σ3 (114) grain boundary (GB) create deep gap states due to strong interaction between Se atoms.However,when such a Se atom is substituted by an O atom,due to their smaller atomic size and stronger electronegativity,the deep gap states are shifted to lower energy regions close or even below the top of the valence band,which is beneficial to CuInSe2 solar cell.

关键词： CulnSe2 Grain Boundary Gap State DFT Calculation

作者: Chunbao Feng Jinlan Nie Xiaotao Zu

作者单位: Department of Applied Physics, University of Electronic Science and Technology of China,Chengdu 610054, Peoples Republic of China

会议类型: 国际会议

会议名称: 2013 International Conference on Intelligent System,Applied Materials and Control Technology(GSAMCT2013)(2013年智能系统、应用材料和控制技术国际会议)

会议地点: 太原

会议语种:英文

页码: 105-108

在线出版日期: 2013-01-13（万方平台首次上网日期，不代表论文的发表时间）