Effects of Lanthanum/Gadolinium Doping on Crystal Structures, Electronic Properties and Optical Characteristics of Bismuth Tungstate Photocatalyst: DFT Approach
镧/钆掺杂对钨酸铋光催化剂晶体结构、电子性质和光学特性的影响:密度泛函方法
作者: Pham V. HaiTran P. T. Linh
刊名: Journal of the Physical Society of Japan, 2020, Vol.89 (4)
来源数据库: The physical Society of Japan
DOI: 10.7566/JPSJ.89.044707
原始语种摘要: First principles calculations are employed to evaluate the crystal structures, electronic properties, optical properties and carrier effective masses of pure and Lanthanum (La) or Gadolinium (Gd) doped bismuth tungstate (Bi2WO6). The calculated results reveal that La or Gd dopants do not modify the host crystalline structure. The reduction of the band gap energy of doped structures suggests that La- or Gd-doped Bi2WO6 materials are capable to harvest more visible light in solar energy. Moreover, it is found that the absorption edges show a red shift with the loading of La or Gd atoms, in agreement with the experimental observations in the literature. The mechanism of enhanced photocatalytic performance for the doped materials could be attributed...
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关键词翻译
关键词翻译
  • visible 看得见的
  • attributed 属性
  • crystalline 晶质的
  • reveal 显露
  • properties 道具
  • doped 掺杂(了)的掺了添加剂的
  • materials 工业三废
  • agreement 协议
  • bismuth 
  • loading 加负载