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  • 标题:Tweaking the Electronic and Optical Properties of α-MoO3 by Sulphur and Selenium Doping – a Density Functional Theory Study
  • 本地全文:下载
  • 作者:Sateesh Bandaru ; Govindarajan Saranya ; Niall J. English
  • 期刊名称:Scientific Reports
  • 电子版ISSN:2045-2322
  • 出版年度:2018
  • 卷号:8
  • 期号:1
  • 页码:10144
  • DOI:10.1038/s41598-018-28522-7
  • 语种:English
  • 出版社:Springer Nature
  • 摘要:in the visible and infrared regions. At low local doping concentration, the effects of the dopant sites on the electronic structure of the material are additive, so increasing the doping concentration will enhance the optical absorption properties of the material in the visible and infrared regions. Further increasing the doping concentration will result in a larger gap between the maximum edge of impurity bands and the conduction band minimum, and will undermine the optical absorption in the visible and infrared region. Such effects are caused by the local geometry change at the high local doping concentration with the dopants displaced from the original O sites, so the resulting impurity bands are no long the superpositions of the impurity bands of each individual on-site dopant atom. Switching from S-doping to Se-doping decreases the gap between the maximum edge of the impurity bands and conduction band minimum, and leads to the optical absorption edge red-shifting further into the visible and infrared regions.
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