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Band-Structure Engineering of ZnO by Anion–Cation Co-Doping for Enhanced Photo-Electrochemical Activity

Authors

  • Jing Pan,

    1. Department of Physics & Key Laboratory of MEMS of Ministry of Education, Southeast University, Nanjing, 211189 (China)
    2. College of Physics Science and Technology, Yangzhou University, Yangzhou, 225002 (China)
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  • Dr. Shudong Wang,

    1. Department of Physics & Key Laboratory of MEMS of Ministry of Education, Southeast University, Nanjing, 211189 (China)
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  • Dr. Qian Chen,

    1. Department of Physics & Key Laboratory of MEMS of Ministry of Education, Southeast University, Nanjing, 211189 (China)
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  • Prof. Jingguo Hu,

    1. College of Physics Science and Technology, Yangzhou University, Yangzhou, 225002 (China)
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  • Prof. Jinlan Wang

    Corresponding author
    1. Department of Physics & Key Laboratory of MEMS of Ministry of Education, Southeast University, Nanjing, 211189 (China)
    • Department of Physics & Key Laboratory of MEMS of Ministry of Education, Southeast University, Nanjing, 211189 (China)===

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Abstract

To look for efficient visible light-driven catalysts for photo-electrochemical (PEC) water-splitting, the band structure and optical absorption of monodoped, compensated, and noncompensated n–p pairs of co-doped bulk ZnO are systemically studied by using both general gradient approximation and hybrid density functional theory approaches (PBE and HSE). Calculations show that n–p co-doping cannot only enhance the stability that stems from the strong electrostatic attraction between the n- and p-type dopants, but also effectively reduce the band-gap of ZnO. More importantly, compensated (Ti+C) and noncompensated (Sc+C) and (Cr+C) co-doped ZnO may be compelling candidates for PEC water-splitting because of their narrowed band-gaps, potentially reduced electron–hole recombination centers, appropriate band-edge positions, enhanced optical absorption, and good stability.

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