人工晶体学报2025，Vol.54Issue(2)：212-218,7.DOI:10.16553/j.cnki.issn1000-985x.2024.0259
ε-Ga2O3晶体及其本征缺陷的第一性原理研究
First-Principle Study of ε-Ga2O3 Crystal and Its Intrinsic Defects
摘要
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.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Key words
ε-Ga2O3 crystal/density of state/band structure/conductive characteristic/first-principle/density functional theory分类
数理科学引用本文复制引用
郭满意,吴佳兴,杨帆,王超,王艳杰,迟耀丹,杨小天..ε-Ga2O3晶体及其本征缺陷的第一性原理研究[J].人工晶体学报,2025,54(2):212-218,7.基金项目
吉林省科技发展计划(20200201177JC) （20200201177JC）
吉林省教育厅科学研究项目(JJKH20240362KJ) （JJKH20240362KJ）
吉林省科技厅自然科学基金项目(YDZJ202201ZYTS430) （YDZJ202201ZYTS430）
