Effective band gap reduction of titanium oxide semiconductors by codoping from first‐principles calculations |
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| Authors: | Xiaohui Yu Tingjun Hou Youyong Li Xuhui Sun Shuit‐Tong Lee |
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| Affiliation: | Jiangsu Key Laboratory for Carbon‐Based Functional Materials and Devices, Institute of Functional Nano and Soft Materials (FUNSOM), Soochow University, , Suzhou, Jiangsu, 215123 People's Republic of China |
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| Abstract: | Doping is an efficient approach to narrow the band gap of TiO2 and enhance its photocatalytic activity. Here, we perform generalized gradient approximation (GGA)+U calculations to narrow the band gap of TiO2 by codoping of X (F, N) with transition metals (TM = Fe, Co) to extend the absorption edge to longer visible‐light wavelengths. Our results show that all the codoped systems can narrow the band gap significantly, in particular, (F+Fe)‐codoped system could serve as remarkably better photocatalysts with both narrowing of the band gap and relatively smaller formation energies than those of (F+Co) and (N+TM)‐codoped systems. Our results provide useful guidance for codoped TiO2 efficient for photocatalytic activity. © 2013 Wiley Periodicals, Inc. |
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| Keywords: | titanium oxide doping band structure density functional theory calculations |
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