中国物理B ›› 2016, Vol. 25 ›› Issue (12): 127102-127102.doi: 10.1088/1674-1056/25/12/127102

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇    下一篇

Band offsets engineering at CdxZn1-xS/Cu2ZnSnS4 heterointerface

Wujisiguleng Bao(包乌吉斯古楞), Sachuronggui(萨初荣贵), Fang-Yuan Qiu(仇方圆)   

  1. 1. College of New Energy, Bohai University, Jinzhou 121013, China;
    2. College of Engineering, Bohai University, Jinzhou 121013, China
  • 收稿日期:2016-06-05 修回日期:2016-09-06 出版日期:2016-12-05 发布日期:2016-12-05
  • 通讯作者: Wujisiguleng Bao E-mail:baowujisgl@bhu.edu.cn
  • 基金资助:

    Project supported by the Special Funds of the National Natural Science Foundation of China (Grant Nos. 11547226 and 11547180).

Band offsets engineering at CdxZn1-xS/Cu2ZnSnS4 heterointerface

Wujisiguleng Bao(包乌吉斯古楞)1, Sachuronggui(萨初荣贵)2, Fang-Yuan Qiu(仇方圆)1   

  1. 1. College of New Energy, Bohai University, Jinzhou 121013, China;
    2. College of Engineering, Bohai University, Jinzhou 121013, China
  • Received:2016-06-05 Revised:2016-09-06 Online:2016-12-05 Published:2016-12-05
  • Contact: Wujisiguleng Bao E-mail:baowujisgl@bhu.edu.cn
  • Supported by:

    Project supported by the Special Funds of the National Natural Science Foundation of China (Grant Nos. 11547226 and 11547180).

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摘要：

Cd1-xZnxS/Cu2ZnSnS4 (CZTS)-based thin film solar cells usually use CdS as a buffer layer, but due to its smaller band gap (2.4 eV), CdS film has been replaced with higher band gap materials. The cadmium zinc sulfide (CdZnS) ternary compound has a higher band gap than other compounds, which leads to a decrease in window absorption loss. In this paper, the band offsets at Cd1-xZnxS/Cu2ZnSnS4 (CZTS) heterointerface are calculated by the first-principles, density-functional and pseudopotential method. The band offsets at Cd1-xZnxS/CZTS heterointerface are tuned by controlling the composition of Zn in Cd1-xZnxS alloy, the calculated valence band offsets are small, which is consistent with the common-anion rule. The favorable heterointerface of type-I with a moderate barrier height (<0.3 eV) can be obtained by controlling the composition of Zn in Cd1-xZnxS alloy between 0.25 and 0.375.

关键词: band offset, first-principles calculation, Cd1-xZnxS, heterointerface

Abstract:

Cd1-xZnxS/Cu2ZnSnS4 (CZTS)-based thin film solar cells usually use CdS as a buffer layer, but due to its smaller band gap (2.4 eV), CdS film has been replaced with higher band gap materials. The cadmium zinc sulfide (CdZnS) ternary compound has a higher band gap than other compounds, which leads to a decrease in window absorption loss. In this paper, the band offsets at Cd1-xZnxS/Cu2ZnSnS4 (CZTS) heterointerface are calculated by the first-principles, density-functional and pseudopotential method. The band offsets at Cd1-xZnxS/CZTS heterointerface are tuned by controlling the composition of Zn in Cd1-xZnxS alloy, the calculated valence band offsets are small, which is consistent with the common-anion rule. The favorable heterointerface of type-I with a moderate barrier height (<0.3 eV) can be obtained by controlling the composition of Zn in Cd1-xZnxS alloy between 0.25 and 0.375.

Key words: band offset, first-principles calculation, Cd1-xZnxS, heterointerface

中图分类号:  (Electron density of states and band structure of crystalline solids)

  • 71.20.-b
73.40.-c (Electronic transport in interface structures) 71.55.Gs (II-VI semiconductors)