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Structural characteristics and photoinduced carrier behaviors of the mixed-phase BiVO4: a first-principles theoretical study

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Abstract

Nowadays, it is an attractive strategy to promote the efficiency of photocatalytic reactions by introducing the heterojunctions. Bismuth vanadate (BiVO4), one of the promising non-titania-based visible light-driven semiconductor photocatalysts, possesses three different crystal phases which can transform from one phase to another under appropriate conditions. The heterophase junction built by the monoclinic scheelite (s-m) and tetragonal zircon (z-t) phase BiVO4 has been demonstrated to have high photocatalytic activity than the single-phase BiVO4. Here we presented a step-by-step protocol based on the first-principles density functional theory calculations to explore the origin of high photocatalytic activity existed in BiVO4 heterojunction. The mixed-phase geometrical structures, density of states, electrostatic potential, electron localization function and band offsets of optimal interface have been calculated. For the heterojunction, the calculated valence band maximum and conduction band minimum of z-t BiVO4 are 0.29 and 0.32 eV above those of s-m BiVO4, respectively, indicating that the presence of interface in monoclinic/tetragonal heterophase provides a spatial condition for charge carrier separation and promotes the separation of photoinduced electron–hole pairs. Further calculations reveal that the direction of electron migration across the phase boundary is from z-t to s-m, consistent with the experimental observation.

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Acknowledgments

Financial supports from National Science Foundation of China (Grant Nos. 21290193, 21373163 and 21573177) are gratefully acknowledged.

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Authors and Affiliations

  1. State Key Laboratory of Physical Chemistry of Solid Surfaces, Collaborative Innovation Center of Chemistry for Energy Materials, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, and Department of Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, 361005, Fujian, People’s Republic of China

    Lei Zhang, Ming-Gang Ju & WanZhen Liang

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  1. Lei Zhang
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  2. Ming-Gang Ju
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Correspondence to WanZhen Liang.

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Published as part of the special collection of articles “Health & Energy from the Sun”.

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Zhang, L., Ju, MG. & Liang, W. Structural characteristics and photoinduced carrier behaviors of the mixed-phase BiVO4: a first-principles theoretical study. Theor Chem Acc 135, 134 (2016). https://doi.org/10.1007/s00214-016-1893-x

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