In掺杂GaAs材料体系电子结构第一性原理研究  

Electronic Structure of In-doped GaAs Material System by Employing First-Principles Calculations

作　　者：王兴鸿 蔡星会 王祖军 熊庆 王冰 黄港 聂栩 赖善坤 唐宁 晏石兴 李传洲 WANG Xinghong;CAI Xinghui;WANG Zujun;XIONG Qing;WANG bing;HUANG Gang;NIE Xu;LAI Shankun;TANG Ning;YAN Shixing;LI Chuanzhou(Xi’an Research Institute of High-Technology,Xi’an 710025,China;State Key Laboratory of Intense Pulsed Radiation Simulation and Effect,Xi’an 710024,China;Luzhou High-Tech Research Institute,Luzhou,Shichuan Province 646000,China;School of Materials Science and Engineering Xiangtan University,Xiangtan,Hunan Province 411105,China)

机构地区：[1]西安高科技研究所,西安710025 [2]强脉冲辐射环境模拟与效应国家重点实验室,西安710024 [3]泸州高新技术研究所,四川泸州646000 [4]湘潭大学材料科学与工程学院,湖南湘潭411105

出　　处：《现代应用物理》2023年第1期194-199,共6页Modern Applied Physics

基　　金：国家自然科学基金资助项目(U2167208,11875223);强脉冲辐射环境模拟与效应国家重点实验室基金资助项目(SKLIPR1803,SKLIPR2012,SKLIPR2113)。

摘　　要：基于密度泛函理论的第一性原理计算得到了本征GaAs和In掺杂GaAs的能带结构和电子态密度。通过对比分析体心掺杂和面心掺杂两种掺杂方式的InGaAs电子结构,得到了不同掺杂方式对InGaAs材料性质的影响规律。研究结果表明,两种In掺杂材料体系的能带结构差异不大,与本征GaAs相比,二者的禁带宽度减少了约40%;掺杂的In原子作为受主杂质在导带中引入了新的杂质能级,使导带底降低;与本征GaAs相比,面心掺杂InGaAs电子分布的能量范围变化不大,但电子分布更均匀,而体心掺杂InGaAs的电子态密度中出现了新的电子分布能量范围,使掺杂后的材料具有更宽的导带。Based on the first principle of density functional theory,the band structure and electronic density of states of intrinsic GaAs and In-doped GaAs are obtained.By comparing and analyzing the electronic structure of InGaAs with body-center doping and surface-center doping,the influence of different doping methods on the properties of InGaAs materials is studied.The results show that the energy band structure of the two kinds of In-doped material systems is not different,and the gap width of the two kinds of In-doped materials is reduced by about 40%compared with intrinsic GaAs.The doped In-doped atoms as acceptor impurities introduce new impurity energy levels in the conduction band,which reduces the bottom of the conduction band.Compared with intrinsic GaAs,the energy range of the electron distribution of face-centered InGaAs does not change much,but the electron distribution is more uniform,and a new energy range of the electron distribution appears in the electronic density of states of body-centered InGaAs,which makes the doped material have a wider conduction band.

关 键 词：第一性原理 半导体掺杂 电子结构 模拟计算 

分 类 号：O471[理学—半导体物理]