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Kesterite Thin-Film Solar Cells: Advances in Materials Modelling of Cu2ZnSnS4

机译：Kesterite薄膜太阳能电池：Cu2ZnSnS4的材料建模进展

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摘要

Quaternary semiconducting materials based on the kesterite (A2BCX4) mineral structure are the most promising candidates to overtake the current generation of light-absorbing materials for thin-film solar cells. Cu2ZnSnS4 (CZTS), Cu2ZnSnSe4 (CZTSe) and their alloy Cu2ZnSn(Se,S)4 consist of abundant, low-cost and non-toxic elements, unlike current CdTe and Cu(In,Ga)Se2 based technologies. Zinc-blende related structures are formed by quaternary compounds, but the complexity associated with the multi-component system introduces difficulties in material growth, characterization, and application. First-principles electronic structure simulations, performed over the past five years, that address the structural, electronic, and defect properties of this family of compounds are reviewed. Initial predictions of the bandgaps and crystal structures have recently been verified experimentally. The calculations highlight the role of atomic disorder on the cation sub-lattice, as well as phase separation of Cu2ZnSnS4 into ZnS and CuSnS3, on the material performance for light-to-electricity conversion in photovoltaic devices. Finally, the current grand challenges for materials modeling of thin-film solar cells are highlighted.
机译：基于硅藻土（A2BCX4）矿物结构的第四级半导体材料是最有前途的候选材料，它将取代当前用于薄膜太阳能电池的光吸收材料。与当前基于CdTe和Cu（In，Ga）Se2的技术不同，Cu2ZnSnS4（CZTS），Cu2ZnSnSe4（CZTSe）及其合金Cu2ZnSn（Se，S）4由丰富，低成本且无毒的元素组成。季铵化合物形成了与锌共混物相关的结构，但与多组分体系相关的复杂性给材料生长，表征和应用带来了困难。回顾了过去五年来进行的第一性原理电子结构模拟，该模拟处理了该化合物家族的结构，电子和缺陷性质。带隙和晶体结构的初步预测最近已通过实验验证。这些计算突出了原子无序在阳离子亚晶格上的作用，以及将Cu2ZnSnS4相分离为ZnS和CuSnS3的作用，对光电器件中光电转换的材料性能。最后，突出了当前薄膜太阳能电池材料建模面临的巨大挑战。

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  • 来源
    《Advanced energy materials》 |2012年第4期|1-10|共10页
  • 作者

    Aron Walsh; Shiyou Chen; Su-Huai Wei; Xin-Gao Gong;

  • 作者单位

    Centre for Sustainable Chemical Technologies and Department of Chemistry University of Bath Claverton Down Bath BA2 7AY UK;

    Key Laboratory for Computational Physical Sciences (MOE) Fudan University Shanghai 200433 China;

    Surface Physics Laboratory 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) Fudan University Shanghai 200433 China;

    Surface Physics Laboratory Fudan University Shanghai 200433 China;

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

    alloys; density functional theory; lattice defects; photovoltaics; semiconductors;

    机译：合金;密度泛函理论;晶格缺陷;光伏;半导体;

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