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The calculation of charge transition energy level(CTL) and defect formation energy are of significant importance for exploring potential n-type or p-type doping in materials. Based on the first-principles method, combined with the theory of two-dimensional charged defect correction method, as well as effectively convert the semi-local functional results of CTL to hybrid functional accuracy, this paper systematically studied 12 kinds of n-type and p-type substitute dopants in the two-dimensional hexagonal gallium nitride(h-GaN) system. Among which n-type doping includes CGa, SiGa, GeGa, ON, SN,SeN and p-type doping includes BeGa, MgGa, CaGa, CN, SiN,GeN. The results show that the most stable charge states for n-type system are 0 and 1+, and the donor ionization energy is distributed in the energy range of ～0.4 to ～0.6 eV lower than the conduction band minimum(CBM), characterized as deep donor energy level, which will capture the holes in p-type h-GaN and affect the hole conductivity. The most stable charge state of the p-type system is 1-, 0(except for GeN), and 1+, and the accetpor ionization energy is distributed in the energy range higher than the valence band maximum(VBM) ～1.25 to 2.85 eV, characterized as deep acceptor energy level, which will capture electrons(holes) in n(p) h-GaN and affect the conductivity of n(p) carriers. In Conclusion, it is difficult for two-dimensional h-GaN system to achieve n or p-type doping through single defect, and it is necessary to consider the complex defects to achieve bipolar doping experimentally. [ABSTRACT FROM AUTHOR]

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