期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 14, 期 14, 页码 4891-4897出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c2cp23912d
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资金
- Swedish Research Council (VR and FORMAS)
- Stiffelsen J. Gust Richerts Minne (SWECO)
- Higher Education Commission (HEC) of Pakistan
- Chinese Scholarship Council (CSC)
- Wenner-gren Foundation
- National Research Foundation (NRF)
- Korea government (MEST)
The band gap reduction and effective utilization of visible solar light are possible by introducing the anionic hole-hole mediated coupling in Sr2Nb2O7. By using the first principles calculations, we have investigated the mono-and co-anionic doping (S, N and C) in layered perovskite Sr2Nb2O7 for the visible-light photocatalysis. Our electronic structure and optical absorption study shows that the mono- (N and S) and co-anionic doped (N-N and C-S) Sr2Nb2O7 systems are promising materials for the visible light photocatalysis. The calculated binding energies show that if the hole-hole mediated coupling could be introduced, the co-doped systems would be more stable than their respective mono-doped systems. Optical absorption curves indicate that doping S, (N-N) and (C-S) in Sr2Nb2O7 can harvest a longer wavelength of the visible light spectrum as compared to the pure Sr2Nb2O7 for efficient photocatalysis.
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