【Other Papers】Theoretical study on p-type conductivity of two-dimensional β-Ga₂O₃ based on defect regulation of VGa-nH complex

      Researchers from Xi'an University of Posts and Telecommunications have published a dissertation titled " Theoretical study on p-type conductivity of two-dimensional β-Ga₂O₃ based on defect regulation of V_Ga-nH complex " in 《物理学报》.

Abstract

      Due to the flat valence band of β-Ga₂O₃, p-type doping is difficult to achieve. This paper investigates the influence of V_Ga-nH complex defects on the p-type conductivity of two-dimensional β-Ga₂O₃ materials based on first-principles calculations. The study finds that V_Ga-nH complex defects generally exhibit varying degrees of p-type characteristics in two-dimensional β-Ga₂O₃. Among them, V_Ga-3H and V_Ga-4H complex defects have the lowest p-type defect formation energy and lower energy level positions, located 0.16-0.26 eV above the valence band maximum (VBM). On this basis, the introduction of elements such as silver (Ag), magnesium (Mg), and zinc (Zn) further enhances the p-type conductivity of V_Ga-3H and V_Ga-4H complex defects. Specifically, the transition energy level of the V_Ga-3H-Ag complex defect is located 0.006 eV (6 meV) above the VBM, and this complex defect exhibits high thermodynamic stability, belonging to a shallow energy level defect with efficient p-type conductivity. This conclusion provides a new theoretical basis for the effective p-type doping preparation of two-dimensional β-Ga₂O₃.

Link：

https://kns.cnki.net/kcms2/article/abstract?v=yAka2kXFwSRrTz-nzHKHiSX_flVyIYYQSumZJI1WUs3l7XncLiqA3UQDz9THHIsL8kwbFTdgZBILvLkSaYSx37JMe0jpnHsFhdoNMoJ40sixJ7AIh5OvgDobT8b89BGXpaq0SudTN0gMgUupIHhQU6w1M9_lCF6n5wvtzKpXaZcyrVv4Ybo7iQ==&uniplatform=NZKPT&language=CHS