1. Bandgap reduction of photocatalytic TiO2 nanotube by Cu doping
- Author
-
Mohaddeseh Abbasnejad, S. Khajoei Gharaei, and Ryo Maezono
- Subjects
Nanotube ,Multidisciplinary ,Materials science ,Dopant ,Infrared ,Band gap ,business.industry ,Doping ,lcsh:R ,lcsh:Medicine ,02 engineering and technology ,Electronic structure ,010402 general chemistry ,021001 nanoscience & nanotechnology ,01 natural sciences ,0104 chemical sciences ,Condensed Matter::Materials Science ,Band diagram ,Physics::Atomic and Molecular Clusters ,Optoelectronics ,Density functional theory ,lcsh:Q ,0210 nano-technology ,business ,lcsh:Science - Abstract
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.
- Published
- 2018