Benefits of oxygen in CuInSe2 and CuGaSe2 containing Se-rich grain boundaries

被引:4
作者
Feng, Chunbao [1 ]
Luo, Min [1 ]
Li, Bolin [1 ]
Li, Dengfeng [1 ]
Nie, Jinlan [2 ]
Dong, Huining [1 ]
机构
[1] Chongqing Univ Posts & Telecommun, Dept Math & Phys, Chongqing 400065, Peoples R China
[2] Univ Elect Sci & Technol China, Dept Appl Phys, Chengdu 610054, Peoples R China
基金
中国国家自然科学基金;
关键词
CuInSe2; CuGaSe2; Grain boundary; Gap states; Density functional theory; POSITIONING TWIN BOUNDARIES; INITIO MOLECULAR-DYNAMICS; DEFECT PHYSICS; THIN-FILMS; PSEUDOPOTENTIALS; SEMICONDUCTORS; TRANSITION;
D O I
10.1016/j.physleta.2014.03.057
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
Using density functional theory calculation, we show that oxygen (O) exhibits an interesting effect in CuInSe2 and CuGaSe2. The Se atoms with dangling bonds in a Se-rich Sigma 3 (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, the deep gap states can be shifted into valence band, making the site no longer a harmful non-radiative recombination center. We find that O atoms prefer energetically to substitute these Se atoms and induce significant lattice relaxation due to their smaller atomic size and stronger electronegativity, which effectively reduces the anion-anion interaction. Consequently, the deep gap states are shifted to lower energy regions close or even below the top of the valence band. (C) 2014 Elsevier B.V. All rights reserved.
引用
收藏
页码:1956 / 1960
页数:5
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