• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>RSC Advances >Indirect-to-direct band gap transition and optical properties of metal alloys of Cs2Te1-xTixI6: a theoretical study
【24h】

Indirect-to-direct band gap transition and optical properties of metal alloys of Cs2Te1-xTixI6: a theoretical study

机译：CS2T1-Xtixi6金属合金的间接到直接带隙转变和光学性质：理论研究

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

In recent years, double perovskites have attracted considerable attention as potential candidates for photovoltaic applications. However, most double perovskites are not suitable for single-junction solar cells due to their large band gaps (over 2.0 eV). In the present study, we have investigated the structural, mechanical, electronic and optical properties of the Cs(2)Te(1-x)Ti(x)I(6)solid solutions using first-principles calculations based on density functional theory. These compounds exhibit good structural stability compared to CH3NH3PbI3. The results suggest that Cs(2)TeI(6)is an indirect band gap semiconductor, and it can become a direct band gap semiconductor with the value of 1.09 eV when the doping concentration of Ti(4+)is 0.50. Moreover, an ideal direct band gap of 1.31 eV is obtained for Cs2Te0.75Ti0.25I6. The calculated results indicate that all the structures are ductile materials except for Cs2Te0.50Ti0.50I6. Our results also show that these materials possess large absorption coefficients in the visible light region. Our work can provide a route to explore stable, environmentally friendly and high-efficiency light absorbers for use in optoelectronic applications.
机译：近年来，双重疫苗充足地吸引了广泛的光伏应用候选人的关注。然而，由于其大带空隙（超过2.0eV），大多数双重钙钛矿不适合单结太阳能电池。在本研究中，我们研究了CS（2）TE（1-X）Ti（x）I（6）固溶体的结构，机械，电子和光学性质，使用基于密度泛函理论的第一原理计算。与CH3NH3PBI3相比，这些化合物具有良好的结构稳定性。结果表明，CS（2）的Tel（6）是一种间接带隙半导体，它可以成为一种直接带隙半导体，1.09电子伏特的值时的Ti的掺杂浓度（4+）是0.50。此外，对于CS2Te0.75Ti0.25i，获得了1.31eV的理想直接带隙。计算结果表明，除CS2Te0.50Ti0.50i6之外，所有结构都是延性材料。我们的研究结果还表明，这些材料在可见光区域中具有大的吸收系数。我们的工作可以提供探索稳定，环保和高效的光吸收器的途径，用于光电应用。

著录项

  • 来源
    《RSC Advances》 |2020年第60期|共7页
  • 作者

    Liu Diwen; Zha Wenying; Yuan Rusheng; Lou Benyong; Sa Rongjian;

  • 作者单位

    Minjiang Univ Inst Oceanog Fujian Key Lab Funct Marine Sensing Mat Fuzhou 350108 Fujian Peoples R China;

    Fuzhou Univ Coll Chem State Key Lab Photocatalysis Energy &

    Environm Fuzhou 350108 Peoples R China;

    Fuzhou Univ Coll Chem State Key Lab Photocatalysis Energy &

    Environm Fuzhou 350108 Peoples R China;

    Minjiang Univ Ocean Coll Res &

    Testing Ctr Pharmaceut Formulat Fuzhou 350108 Fujian Peoples R China;

    Minjiang Univ Inst Oceanog Fujian Key Lab Funct Marine Sensing Mat Fuzhou 350108 Fujian Peoples R China;

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