Passivation for Cu2ZnSnS4/WZ-ZnO interface states: From the first principles calculations
Passivation for Cu2ZnSnS4/WZ-ZnO interface states: From the first principles calculations
复制标题
Cu2ZnSnS4/WZ-ZnO 界面态的钝化：根据第一原理计算
DOI：
10.1016/j.apsusc.2016.10.096
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发表时间：
2017-02-01
影响因子：
6.7
通讯作者：
Gao, Bo
中科院分区：
文献类型：
--
作者：
Cheng, Yu-Wen;Tang, Fu-Ling;Gao, Bo
We employed the first-principles calculations to investigate F, Cl and H's passivation effects for Cu2ZnSnS4(102)/WZ-ZnO (110) interface, in which the interface states mainly originate from Sn atoms. The interface states peaks can be reduced more or less by introducing F, Cl and H around Sn atom. H and F have a more efficient passivation effect than Cl atoms. The charge density difference and Bader atomic charge analysis suggests that F, Cl and H can get part of the electrons leading to interface states and that the interface states can be passivated by F, Cl or H atoms. (C) 2016 Elsevier B.V. All rights reserved.
