ε-Ga_(2)O_(3)晶体及其本征缺陷的第一性原理研究  

First-Principle Study ofε-Ga_(2)O_(3) Crystal and Its Intrinsic Defects

作　　者：郭满意 吴佳兴 杨帆 王超[1,2] 王艳杰 迟耀丹[1,2] 杨小天[1,3] GUO Manyi;WU Jiaxing;YANG Fan;WANG Chao;WANG Yanjie;CHI Yaodan;YANG Xiaotian(Key Laboratory for Comprehensive Energy Saving of Cold Regions Architecture of Ministry,Jilin Jianzhu University,Changchun 130188,China;School of Electrical Engineering and Computer Science,Jilin Jianzhu University,Changchun 130188,China;Jilin Normal University,Siping 136099,China)

机构地区：[1]吉林建筑大学寒地建筑综合节能教育部重点实验室,长春130188 [2]吉林建筑大学电气与计算机学院,长春130188 [3]吉林师范大学,四平136099

出　　处：《人工晶体学报》2025年第2期212-218,共7页Journal of Synthetic Crystals

基　　金：吉林省科技发展计划(20200201177JC);吉林省教育厅科学研究项目(JJKH20240362KJ);吉林省科技厅自然科学基金项目(YDZJ202201ZYTS430)。

摘　　要：为了探究本征缺陷导电特性,本文采用第一性原理计算方法对ε-Ga_(2)O_(3)进行计算。首先计算ε-Ga 2O 3的晶格常数、能带间隙、态密度和能带结构,然后计算含有多种本征缺陷的ε-Ga_(2)O_(3)的态密度和能带结构,分析了它们的电学性质。计算结果表明:ε-Ga_(2)O_(3)为直接带隙半导体,禁带宽度为4.26 eV,光吸收系数峰值在80 nm左右,在450 nm处接近零。在本征缺陷中,不同点位Ga空位缺陷使ε-Ga_(2)O_(3)呈现出p型导电特性,不同点位O空位缺陷没有改变ε-Ga_(2)O_(3)的导电特性;O取代Ga之后,ε-Ga_(2)O_(3)呈现p型导电特性;Ga取代O之后,ε-Ga_(2)O_(3)呈现n型导电特性;引入O填隙的ε-Ga_(2)O_(3)的导电特性没有变化;Ga填隙时ε-Ga_(2)O_(3)呈现n型导电特性。In order to investigate the conductive characteristics of the intrinsic defects,the first-principles calculation method was used to calculate ε-Ga_(2)O_(3)in this paper.Firstly,the lattice constant,band gap,density of states,and band structure of ε-Ga_(2)O_(3)were calculated.Then,the density of states and band structure of ε-Ga_(2)O_(3)with intrinsic defects were calculated,and their electrical properties were analyzed.The results show that ε-Ga_(2)O_(3)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-Ga_(2)O_(3),while O vacancy defects at different sites do not change the conductivity ofε-Ga_(2)O_(3);after O replaced Ga,ε-Ga_(2)O_(3)exhibits p-type conductivity;after Ga replaced O,ε-Ga_(2)O_(3)exhibits n-type conductivity;The interstitial O atom don’t change the conductivity of ε-Ga_(2)O_(3);The ε-Ga_(2)O_(3)with interstitial Ga atom exhibits n-type conductivity.

关 键 词：ε-Ga_(2)O_(3)晶体 态密度 能带结构 导电特性 第一性原理 密度泛函理论 

分 类 号：O482.3[理学—固体物理] O469[理学—物理]