Hybrid density functional study on SrTiO3 for visible light photocatalysis |
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| Authors: | Peng Liu Jawad Nisar Biswarup Pathak Rajeev Ahuja |
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| Affiliation: | 1. Applied Materials Physics, Department of Materials and Engineering, The Royal Institute of Technology (KTH), Valhallavagen 79, S-100 44 Stockholm, Sweden;2. Materials Theory Group, Department of Physics and Astronomy, Box 516, Uppsala University, 751 20 Uppsala, Sweden |
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| Abstract: | Hybrid Density Functional calculations have been performed on the electronic structure of anionic mono- (S, N, P, and C) and co-doped (N–N, N–P, N–S, P–P) SrTiO3 to improve their visible light photocatalytic activity. The electronic band position of doped system has been aligned with respect to the water oxidation/reduction potential. The electronic band position and optical absorption study shows that the mono- (S) and co-doped (N–N, N–P and P–P) SrTiO3 systems are promising materials for the visible-light photocatalysis. The calculated binding energies show that the co-doped systems are more stable than their respective mono-doped systems. |
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| Keywords: | Doped system Hybrid density functional calculations Electronic band allignment Optical absorption |
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