掺杂剂
兴奋剂
光催化
带隙
材料科学
纳米管
密度泛函理论
波段图
电子结构
赫巴德模型
纳米技术
光电子学
计算化学
化学
凝聚态物理
碳纳米管
物理
催化作用
有机化学
超导电性
作者
S. Khajoei Gharaei,Mohaddeseh Abbasnejad,Ryo Maezono
标识
DOI:10.1038/s41598-018-32130-w
摘要
We performed the electronic structure calculations of Cu-doped TiO2 nanotubes by using density functional theory aided by the Hubbard correction (DFT + U). Relative positions of the sub-bands due to the dopants in the band diagram are examined to see if they are properly located within the redox interval. The doping is found to tune the material to be a possible candidate for the photocatalyst by making the bandgap accommodated within the visible and infrared range of the solar spectrum. Among several possibilities of the dopant positions, we found that only the case with the dopant located at the center of nanotube seems preventing from electron-hole recombinations to achieve desired photocatalytic activity with n-type behavior.
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