关键词: ε-Ga₂O₃晶体, 态密度, 能带结构, 导电特性, 第一性原理, 密度泛函理论

Abstract: In order to investigate the conductive characteristics of the intrinsic defects, the first-principles calculation method was used to calculate ε-Ga₂O₃ in this paper. Firstly, the lattice constant, band gap, density of states, and band structure of ε-Ga₂O₃ were calculated. Then, the density of states and band structure of ε-Ga₂O₃ with intrinsic defects were calculated, and their electrical properties were analyzed. The results show that ε-Ga₂O₃ is a direct bandgap semiconductor with a bandgap of 4.26 eV, the light absorption peak is around 80 nm and the light absorption coefficient approaches zero at 450 nm. In intrinsic defects, Ga vacancy defects at different sites result in p-type conductivity of ε-Ga₂O₃, while O vacancy defects at different sites do not change the conductivity of ε-Ga₂O₃; after O replaced Ga, ε-Ga₂O₃ exhibits p-type conductivity; after Ga replaced O, ε-Ga₂O₃ exhibits n-type conductivity; The interstitial O atom don’t change the conductivity of ε-Ga₂O₃; The ε-Ga₂O₃ with interstitial Ga atom exhibits n-type conductivity.

Key words: ε-Ga₂O₃ crystal, density of state, band structure, conductive characteristic, first-principle, density functional theory