Effective band gap reduction of titanium oxide semiconductors by codoping from first-principles calculations

Authors

  • Xiaohui Yu,

    1. Jiangsu Key Laboratory for Carbon-Based Functional Materials and Devices, Institute of Functional Nano and Soft Materials (FUNSOM), Soochow University, Suzhou, Jiangsu, People's Republic of China
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  • Tingjun Hou,

    1. Jiangsu Key Laboratory for Carbon-Based Functional Materials and Devices, Institute of Functional Nano and Soft Materials (FUNSOM), Soochow University, Suzhou, Jiangsu, People's Republic of China
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  • Youyong Li,

    Corresponding author
    1. Jiangsu Key Laboratory for Carbon-Based Functional Materials and Devices, Institute of Functional Nano and Soft Materials (FUNSOM), Soochow University, Suzhou, Jiangsu, People's Republic of China
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  • Xuhui Sun,

    Corresponding author
    1. Jiangsu Key Laboratory for Carbon-Based Functional Materials and Devices, Institute of Functional Nano and Soft Materials (FUNSOM), Soochow University, Suzhou, Jiangsu, People's Republic of China
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  • Shuit-Tong Lee

    1. Jiangsu Key Laboratory for Carbon-Based Functional Materials and Devices, Institute of Functional Nano and Soft Materials (FUNSOM), Soochow University, Suzhou, Jiangsu, 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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