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First-principles study on transition metal-doped anatase TiO2

Yaqin Wang1, Ruirui Zhang1, Jianbao Li1, Liangliang Li2 and Shiwei Lin1*

Author Affiliations

1 Key Laboratory of Ministry of Education for Advanced Materials in Tropical Island Resources, School of Materials and Chemical Engineering, Hainan University, Haikou 570228, People’s Republic of China

2 Department of Materials Science and Engineering, Key Laboratory of Advanced Materials, Tsinghua University, Beijing 100084, People’s Republic of China

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Nanoscale Research Letters 2014, 9:46  doi:10.1186/1556-276X-9-46

Published: 28 January 2014


The electronic structures, formation energies, and band edge positions of anatase TiO2 doped with transition metals have been analyzed by ab initio band calculations based on the density functional theory with the planewave ultrasoft pseudopotential method. The model structures of transition metal-doped TiO2 were constructed by using the 24-atom 2 × 1 × 1 supercell of anatase TiO2 with one Ti atom replaced by a transition metal atom. The results indicate that most transition metal doping can narrow the band gap of TiO2, lead to the improvement in the photoreactivity of TiO2, and simultaneously maintain strong redox potential. Under O-rich growth condition, the preparation of Co-, Cr-, and Ni-doped TiO2 becomes relatively easy in the experiment due to their negative impurity formation energies, which suggests that these doping systems are easy to obtain and with good stability. The theoretical calculations could provide meaningful guides to develop more active photocatalysts with visible light response.

First principles; Transition metal-doped TiO2; Electronic structure; Formation energy; Band edge position