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Influence of carbon and phosphorus doping on electronic properties of ZnO

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Abstract

ZnO is one of the most promising candidate for photoelectrochemical splitting of water for hydrogen production. To increase the efficiency of ZnO based photoelectrochemical cell, its band-gap and band edges should be tailored to match visible light spectra and water redox potential respectively. In this paper, First-principles density functional theory calculations have been performed to evaluate the effect of non-metal dopants on electronic properties of ZnO. The model structures of X-doped ZnO were constructed using 32-atom 2 × 2 × 2 supercell of wurtzite ZnO with one O atom replaced with X (carbon C, phosphorus P). With respect to the electronic band structure, C (2p), P (3p) states are located above the valence band maximum of ZnO and mixing of these states is feeble to produce significant band gap narrowing. Doping of these non-metals dopants helps in the creation of isolated states which enhances visible light absorption of ZnO. Our theoretical calculations are consistent with the experimental results of C (P) doped ZnO and fully explains its visible light activity on non-metal doping.

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Acknowledgments

Financial assistance from CSIR-HRDG, Government of India, New Delhi is gratefully acknowledged. Dr. Vidhika Sharma is thankful to University Grants Commission, Government of India, New Delhi for Dr. D. S. Kothari Postdoc Fellowship and financial assistance. SP acknowledges J C Bose Fellowship grant towards completion of the work.

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Authors and Affiliations

  1. Electronic Structure Theory Group, Physical and Material Chemistry Division, CSIR-National Chemical Laboratory, Pune, 411 008, India

    Vidhika Sharma & Sourav Pal

  2. Department of Physics, SKN-Sinhgad Institute of Technology and Science, Lonavala, Kusgaon, 410 401, India

    Mohit Prasad

  3. Department of Physics, Savitribai Phule Pune University, Pune, 411 007, India

    Vidhika Sharma & Sandesh Jadkar

  4. Department of Chemistry, Indian Institute of Technology Bombay, Powai, Mumbai, 400 076, India

    Sourav Pal

Authors
  1. Vidhika Sharma
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  2. Mohit Prasad
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  3. Sandesh Jadkar
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  4. Sourav Pal
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Correspondence to Vidhika Sharma or Sandesh Jadkar.

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Sharma, V., Prasad, M., Jadkar, S. et al. Influence of carbon and phosphorus doping on electronic properties of ZnO. J Mater Sci: Mater Electron 27, 12318–12322 (2016). https://doi.org/10.1007/s10854-016-5192-z

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  • DOI: https://doi.org/10.1007/s10854-016-5192-z

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