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First-principle study on the effect of high Ag–2N co-doping on the conductivity of ZnO

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Abstract

The geometric structure, band structure (BS) and density of state (DOS) of pure and p-type co-doping wurtzite ZnO have been investigated by the first-principle ultrasoft pseudopotential method with the generalized gradient approximation. These structures induce fully occupied defect states above the valence-band maximum of doped ZnO. The calculation results show that in the range of high doping concentration, when the co-doping concentration is more than a certain value, the conductivity decreased with the increase of co-doping concentration of Ag–2N in ZnO. Our findings suggest that co-doping of Ag–2N could efficiently enhance the N dopant solubility and is likely to yield better p-type conductivity.

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Acknowledgements

We acknowledge supports by National Key Basic Research and Development Program (Grant nos 2010CB631001 and 2012CB619400), National Natural Science Foundation of China (NSFC, Grant nos 51101117 and 51301020), Ph.D. Programs Foundation of Ministry of Education of China (Grant no. 20110201120002), the Natural Science Basic Research Plan in Shaanxi Province of China (2011JQ6001) and the Fundamental Research Funds for the Central Universities and State Key Laboratory for Mechanical Behavior of Materials.

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Authors and Affiliations

  1. School of Materials Science and Engineering, Chang’an University, Xi’an, 710064, China

    WENXUE ZHANG, YUXING BAI & XIAOLEI WU

  2. State Key Laboratory for Mechanical Behavior of Materials, School of Materials Science and Engineering, Xi’an Jiaotong University, Xi’an, 710049, China

    CHENG HE

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  1. WENXUE ZHANG
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  2. YUXING BAI
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Correspondence to CHENG HE.

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ZHANG, W., BAI, Y., HE, C. et al. First-principle study on the effect of high Ag–2N co-doping on the conductivity of ZnO. Bull Mater Sci 38, 747–751 (2015). https://doi.org/10.1007/s12034-015-0897-9

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  • DOI: https://doi.org/10.1007/s12034-015-0897-9

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