...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Physical review >Stability and electronic structure of Cu_2ZnSnS_4 surfaces: First-principles study
【24h】

Stability and electronic structure of Cu_2ZnSnS_4 surfaces: First-principles study

机译：Cu_2ZnSnS_4表面的稳定性和电子结构：第一性原理研究

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

Currently little is known about the atomic and electronic structure of Cu_2ZnSnS_4 (CZTS) surfaces, although the efficiency of kesterite-based solar cells has been increased to over 11%. Through the first-principles calculations, we studied the possible surface structures of the frequently observed cation-terminated (112) and anion-terminated (112) surfaces, and found that the polar surfaces are stabilized by the charge-compensating defects, such as vacancies (V_(Cu), V_(Zn)), antisites (Zn_(Cu), Zn_(Sn), Sn_(Zn)), and defect clusters (Cu_(Zn) + Cu_(Sn), 2Zn_(Cu) + V_(Sn)). In stoichiometric single-phase CZTS samples, Cu-enriched defects are favored on (112) surfaces and Cu-depleted defects are favored on (112) surfaces, while in non-stoichiometric samples grown under Cu poor and Zn rich conditions both surfaces favor the Cu-depleted defects, which explains the observed Cu deficiency on the surfaces of the synthesized CZTS thin films. The electronic structure analysis shows that Cu-enriched surfaces produce detrimental states in the band gap, while Cu-depleted surfaces produce no gap states and are thus benign to the solar cell performance. The calculated surface properties are consistent with experimental observation that Cu-poor and Zn-rich CZTS solar cells have higher efficiency.
机译：尽管基于Kesterite的太阳能电池的效率已提高到11％以上，但对Cu_2ZnSnS_4（CZTS）表面的原子和电子结构知之甚少。通过第一性原理计算，我们研究了经常观察到的阳离子末端（112）和阴离子末端（112）表面的可能表面结构，并发现极性表面被电荷补偿缺陷（例如空位）所稳定。 （V_（Cu），V_（Zn）），反位点（Zn_（Cu），Zn_（Sn），Sn_（Zn））和缺陷簇（Cu_（Zn）+ Cu_（Sn），2Zn_（Cu）+ V_ （Sn））。在化学计量的单相CZTS样品中，（112）表面有利于富Cu缺陷，（112）表面有利于Cu贫化，而在Cu贫和Zn富集条件下生长的非化学计量样品中，两个表面均有利于铜缺陷，这解释了在合成的CZTS薄膜表面观察到的铜缺陷。电子结构分析表明，富铜表面在带隙中产生有害态，而贫铜表面不产生隙态，因此对太阳能电池性能无害。所计算的表面性质与实验观察一致，即贫铜和富锌的CZTS太阳能电池具有更高的效率。

著录项

  • 来源
    《Physical review》 |2013年第4期|045427.1-045427.8|共8页
  • 作者

    Peng Xu; Shiyou Chen; Bing Huang; H. J. Xiang; Xin-Gao Gong; Su-Huai Wei;

  • 作者单位

    Key Laboratory for Computational Physical Sciences (MOE), State Key Laboratory of Surface Physics and Department of Physics,Fudan University, Shanghai 200433, China;

    Key Laboratory for Computational Physical Sciences (MOE), State Key Laboratory of Surface Physics and Department of Physics,Fudan University, Shanghai 200433, China,Key Laboratory of Polar Materials and Devices (MOE), East China Normal University, Shanghai 200241, China;

    National Renewable Energy Laboratory, Golden, Colorado 80401, USA;

    Key Laboratory for Computational Physical Sciences (MOE), State Key Laboratory of Surface Physics and Department of Physics,Fudan University, Shanghai 200433, China;

    Key Laboratory for Computational Physical Sciences (MOE), State Key Laboratory of Surface Physics and Department of Physics,Fudan University, Shanghai 200433, China;

    National Renewable Energy Laboratory, Golden, Colorado 80401, USA;

  • 收录信息
  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号