ε-Ga2O3晶体及其本征缺陷的第一性原理研究OA北大核心

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.