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• W2077417265 abstract "Density functional calculations have been performed systematically on the electronic structure, the defect formation energy, the crystal structure change and the relative binding energies for the co-doped system of SrTiO3. The La–N, Ta–N and N–N co-doped systems are chosen to simulation the A-O, B–O and O1–O2 three basic selection doping sites for donor–acceptor pairs co-doping and hole–hole mediated coupling co-doping cases in SrTiO3. An evaluation method with three basic rules for assessing the favorable co-doped dopants for SrTiO3 has been proposed and the favorable co-doping dopant with which is easy to prepare, with high structural stability and high photocatalytic activity among the different types of co-doping on SrTiO3 can be obtained. Our results offer a new path for assessing the favorable co-doping dopants for the band gap engineering of wide band gap semiconductors with different co-doping cases for hydrogen generation." @default.
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• W2077417265 date "2015-01-01" @default.
• W2077417265 modified "2023-10-15" @default.
• W2077417265 title "New insights into assessing the favorable co-doping dopants with various co-doped cases for the band gap engineering of SrTiO 3" @default.
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• W2077417265 doi "https://doi.org/10.1016/j.ijhydene.2014.09.141" @default.
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