...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Crystal growth & design >Revealing the Potential Crystal Structures of Earth-Abundant Nontoxic Photovoltaic CuBiI4
【24h】

Revealing the Potential Crystal Structures of Earth-Abundant Nontoxic Photovoltaic CuBiI4

机译：揭示土壤丰富的无毒光伏Cubii4的潜在晶体结构

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

Ternary metal halides are important photoelectric materials with proven high performance as absorber layers in solar cells. In this paper, we explore the crystal structures of the low-cost, nontoxic, earth-abundant absorber CuBiI4 belonging to Bi-based copper halide (CuBiI). By performing a global search for minimum energy structures based on the evolutional genetic algorithm, fifteen crystal structures of CuBiI4 with low energy are predicted. The energetics and mechanical and dynamical stability of these structures are comprehensively investigated. The calculation results show that two P (1) over bar (P (1) over bar - II; P (1) over bar - III) structures and one P2(1)/m structure are energetically favorable and have good dynamical and mechanical stability. The simulated X-ray diffraction curves of the P2(1)/m structure are highly consistent with the experimental data. Meanwhile, the three CuBiI4 structures all have high photoelectric conversion efficiency (greater than 17%), indicating their potential as absorption layer materials for high-performance solar cells.
机译：三元金属卤化物是一种重要的光电材料，在太阳能电池中作为吸收层具有很高的性能。在本文中，我们探索了低成本、无毒、富土吸收剂Cubi4的晶体结构，该吸收剂属于铋基卤化铜（CuBiI）。通过基于进化遗传算法的最小能量结构全局搜索，预测了15个低能CuBiI4晶体结构。对这些结构的能量学、力学和动力学稳定性进行了全面的研究。计算结果表明，两个P（1）在bar上（P（1）在bar-II上；P（1）over bar（III）结构和一个P2（1）/m结构在能量上是有利的，并且具有良好的动力学和力学稳定性。P2（1）/m结构的模拟X射线衍射曲线与实验数据高度一致。同时，三种CuBiI4结构都具有较高的光电转换效率（大于17%），表明它们作为高性能太阳能电池吸收层材料的潜力。

著录项

  • 来源
    《Crystal growth & design》 |2021年第5期|共6页
  • 作者

    Wang Lan; Bao Yijiang; Wang Shichao; Wang Fengchao; Xie Congwei; Butler Keith T.; Fan Xiaoli;

  • 作者单位

    Northwestern Polytech Univ Sch Mat Sci &

    Engn State Key Lab Solidificat Proc Xian 710072 Shaanxi Peoples R China;

    Northwestern Polytech Univ Queen Mary Univ London Engn Sch Xian 710072 Shaanxi Peoples R China;

    Northwestern Polytech Univ Queen Mary Univ London Engn Sch Xian 710072 Shaanxi Peoples R China;

    Northwestern Polytech Univ Queen Mary Univ London Engn Sch Xian 710072 Shaanxi Peoples R China;

    Northwestern Polytech Univ Sch Mat Sci &

    Engn State Key Lab Solidificat Proc Xian 710072 Shaanxi Peoples R China;

    Univ Reading Dept Chem Reading RG6 6AH Berks England;

    Northwestern Polytech Univ Sch Mat Sci &

    Engn State Key Lab Solidificat Proc Xian 710072 Shaanxi Peoples R China;

  • 收录信息
  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类 晶体学;
  • 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