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Band gap and oxygen vacancy diffusion of anatase (101) surface: the effect of strain

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Abstract

The effects of strain on the band gap and oxygen vacancy diffusion are investigated for the anatase (101) surface through density functional theory calculations. The results show that biaxial strain can effectively shift the band edge of the surface; for example, tensile strain gently reduces the band gap. With respect to the subsurface-to-surface diffusion of oxygen vacancy, energy barrier has a significant dependence on strain. As strain increases, it facilitates O-vacancy diffusion at the clean surface but hinders this migration for the reduced surface in the presence of water. Analysis based on the water adsorption energy indicates that the interplay between O-vacancy and water is weakened with increasing strain.

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Acknowledgments

This work is supported by AFOSR (FA9550-12-1-0159). We also acknowledge support from DARPA (W91CRB-11-C-0112).

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Authors and Affiliations

  1. Key Laboratory of Low-Grade Energy Utilization Technologies and Systems, Ministry of Education, College of Power Engineering, Chongqing University, Chongqing, 400030, China

    Yayun Zhang & Chao Liu

  2. Department of Earth and Environmental Engineering, Columbia Nanomechanics Research Center, Columbia University, New York, NY, 10027, USA

    Feng Hao & Xi Chen

Authors
  1. Yayun Zhang
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  2. Feng Hao
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  3. Chao Liu
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  4. Xi Chen
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Correspondence to Chao Liu or Xi Chen.

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Zhang, Y., Hao, F., Liu, C. et al. Band gap and oxygen vacancy diffusion of anatase (101) surface: the effect of strain. Theor Chem Acc 135, 171 (2016). https://doi.org/10.1007/s00214-016-1916-7

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