• Journal of Synthetic Crystals
  • Vol. 49, Issue 2, 234 (2020)
HE Haiying1,2, FENG Qiuyu1, CHEN Yu1, and YANG Zhihao1,2,*
Author Affiliations
  • 1[in Chinese]
  • 2[in Chinese]
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    DOI: Cite this Article
    HE Haiying, FENG Qiuyu, CHEN Yu, YANG Zhihao. First-principles Study on Mg-N Cation-anion Co-doped SnO2[J]. Journal of Synthetic Crystals, 2020, 49(2): 234 Copy Citation Text show less

    Abstract

    Based on the density functional theory, the electronic structure, charge density and defect formation energy of Mg-N anion-cation co-doped SnO2 were calculated by first-principles principle. Replaced Sn and O with Mg and N in SnO2, respectively, with doping concentrations of 4.17at% and 2.08at%, the covalency between Mg-N is significantly higher than that of Sn-O. Under oxygen-rich conditions, the formation energy of Mg-N co-doped SnO2 is 2.67 eV, which can be effectively substituted by the acceptor. The band gap increases when Mg doped SnO2, and the Fermi level enters the valence band, but the band gap is narrowed with Mg-N co-doped SnO2, and shows a p-type conductivity.
    HE Haiying, FENG Qiuyu, CHEN Yu, YANG Zhihao. First-principles Study on Mg-N Cation-anion Co-doped SnO2[J]. Journal of Synthetic Crystals, 2020, 49(2): 234
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