• 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：CS2Te1的金属合金的间接到直接的带隙转变和光学性质？Xtixi6：一个理论研究

获取原文
           
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 CH _(3) NH _(3) PbI _(3) . 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 Cs _(2) Te _(0.75) Ti _(0.25) I _(6) . The calculated results indicate that all the structures are ductile materials except for Cs _(2) Te _(0.50) Ti _(0.50) I _(6) . 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，我们研究了基于的第一原理计算的CS _（2）TE _（1≤X）Ti _（x）I _（x）固体解决方案的结构，机械，电子和光学性质密度泛函理论。与CH _（3）NH _（3）PBI _（3）相比，这些化合物表现出良好的结构稳定性。结果表明，CS _（2）TEI _（6）是间接带隙半导体，当Ti〜（4+）的掺杂浓度为0.50时，它可以成为1.09eV的直接带隙半导体。此外，对于CS _（2）TE _（0.75）Ti _（0.25）I _（6），获得1.31eV的理想直接带隙。计算结果表明，除CS _（2）TE _（0.50）Ti _（0.50）I _（6）之外，所有结构都是延展性材料。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

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