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Exploration of n- and p-type doping for two-dimensional gallium nitride: charged defect calculation with first principles

Author

Listed:
  • Xuefei Liu

    (School of Physics and Electronic Science, Guizhou Normal University)

  • Xin Yang

    (College of Information, Guizhou Finance and Economics University)

  • Xiuzhang Yang

    (College of Information, Guizhou Finance and Economics University)

  • Bing Lv

    (School of Physics and Electronic Science, Guizhou Normal University)

  • Zijiang Luo

    (College of Information, Guizhou Finance and Economics University)

Abstract

The calculation of charge transition energy level (CTL) and defect formation energy are of significance to explore potential n-type or p-type doping in materials. Based on the first-principles method, this paper systematically studied the structural, magnetic, and defect properties of 12 kinds of dopants in the two-dimensional hexagonal gallium nitride (2D h-GaN) system. The results show that the most stable charge states (MSCSs) for n-type systems are 0 and 1+, and all the n-type substitutes act as shallow donors. The MSCSs of the p-type systems are 1−, 0 and 1+, and the acceptor ionization energy is distributed higher than the valence band maximum (VBM) from ~1.25 to 2.85 eV, acting as deep acceptors, which will capture electrons (holes) in n-(p-type) 2D h-GaN and affect the carrier conductivity. Thus, it is difficult to achieve p-type doping through a single defect in 2D h-GaN, and complex defects are necessary to achieve p-type doping experimentally. Graphical abstract

Suggested Citation

  • Xuefei Liu & Xin Yang & Xiuzhang Yang & Bing Lv & Zijiang Luo, 2020. "Exploration of n- and p-type doping for two-dimensional gallium nitride: charged defect calculation with first principles," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 93(8), pages 1-7, August.
    • Handle: RePEc:spr:eurphb:v:93:y:2020:i:8:d:10.1140_epjb_e2020-10166-6
    DOI: 10.1140/epjb/e2020-10166-6
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    Keywords

    Solid State and Materials;

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