...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Physica, B. Condensed Matter >First-principles investigation of impurity concentration influence on bonding behavior, electronic structure and visible light absorption for Mn-doped BiOCl photocatalyst
【24h】

First-principles investigation of impurity concentration influence on bonding behavior, electronic structure and visible light absorption for Mn-doped BiOCl photocatalyst

机译：杂质浓度对Mn掺杂BiOCl光催化剂的键合行为，电子结构和可见光吸收影响的第一性原理研究

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

We performed first-principles calculation to investigate the bonding behavior, electronic structure and visible light absorption of Mn _xBi _(1-x)OCl (x=0, 0.0625, 0.09375 and 0.125) using density functional theory (DFT) within a plane-wave ultrasoft pseudopotential scheme. The relaxed structural parameters are consistent with the experimental results. The bonding behavior, bond orders, Mulliken charges and bond populations as well as formation energies are obtained. The calculated band structures and density of states show that Mn incorporation results in some impurity energy levels of Mn 3d states in forbidden band as well as valence band and conduction band, and that Mn 3d states, for the modest Mn doping concentration, not only can act as the capture center of excited electrons under longer wavelength light irradiation, but also may trap the photo-excited holes, improving the transfer of photo-excited carriers to the reactive sites. Our calculated optical absorption spectra exhibit that the spectral absorption edge is obviously red-shifted and extends to the visible, red and infrared light region due to the incorporation of Mn. Our calculated absorption spectra are in excellent agreement with the experimental results of Mn-doped BiOCl photocatalyst.
机译：我们使用密度泛函理论（DFT）在平面内进行了第一性原理计算，以研究Mn _xBi _（1-x）OCl（x = 0、0.0625、0.09375和0.125）的键合行为，电子结构和可见光吸收，波超软伪电势方案。松弛结构参数与实验结果一致。获得了键合行为，键序，Mulliken电荷和键族以及形成能。计算得出的能带结构和态密度表明，Mn的掺入会导致禁带，价带和导带中Mn 3d态的某些杂质能级，并且对于中等Mn掺杂浓度，Mn 3d态不仅能在更长波长的光辐照下，它起着激发电子的俘获中心的作用，但也可能捕获光激发空穴，从而改善了光激发载流子向反应位点的转移。我们计算出的光吸收光谱显示出由于吸收了Mn，光谱吸收边缘明显发生了红移并扩展到可见光，红色和红外光区域。我们计算出的吸收光谱与掺锰的BiOCl光催化剂的实验结果非常吻合。

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