首页 | 本学科首页   官方微博 | 高级检索  
     检索      

碘化铟晶体本征缺陷的第一性原理研究
引用本文:张伟,徐朝鹏,王海燕,陈飞鸿,何畅.碘化铟晶体本征缺陷的第一性原理研究[J].物理学报,2013,62(24):243101-243101.
作者姓名:张伟  徐朝鹏  王海燕  陈飞鸿  何畅
作者单位:1. 燕山大学信息科学与工程学院, 河北省特种光纤与光纤传感重点实验室, 秦皇岛 066004;2. 燕山大学环境与化学工程学院, 河北省应用化学重点实验室, 秦皇岛 066004;3. 圣路易斯大学工业工程学院电子与计算机工程系, 美国圣路易斯 63103
基金项目:河北省应用基础研究计划重点基础研究项目(批准号:13961103D);中国电子科技集团公司第四十六研究所创新基金(批准号:CJ20120208)资助的课题~~
摘    要:采用基于密度泛函理论的第一性原理方法,对正交碘化铟(InI)晶体可能存在的6种本征点缺陷(碘空位、铟空位、碘占铟位、铟占碘位、碘间隙、铟间隙)结构进行优化. 通过缺陷形成能的计算,得出各缺陷在生长过程中形成的难易程度;通过态密度的计算,分析出各种缺陷能级位置及其对载流子传输的影响. 结果表明:最主要的低能缺陷铟间隙会引入复合中心和深空穴陷阱,前者降低少数载流子的寿命,后者俘获价带的空穴而降低空穴的迁移率-寿命积. 计算结果为实验中提高InI 晶体载流子的迁移率-寿命积提供理论指导,对获得性能优异的InI核辐射探测材料有重要帮助. 关键词: 碘化铟 形成能 缺陷能级 深空穴陷阱

关 键 词:碘化铟  形成能  缺陷能级  深空穴陷阱
收稿时间:2013-07-30

First-principles study of the native defects in InI crystal
Zhang Wei;Xu Zhao-Peng;Wang Hai-Yan;Chen Fei-Hong;He Chang.First-principles study of the native defects in InI crystal[J].Acta Physica Sinica,2013,62(24):243101-243101.
Authors:Zhang Wei;Xu Zhao-Peng;Wang Hai-Yan;Chen Fei-Hong;He Chang
Institution:Zhang Wei;Xu Zhao-Peng;Wang Hai-Yan;Chen Fei-Hong;He Chang;Key Laboratory for Special Fiber and Fiber Sensor of Hebei Province, College of Information Science and Engineering, Yanshan University;Key Laboratory of Applied Chemistry of Hebei Province, College of Environmental Science and Engineering, Yanshan University;Parks College of Engineering, Aviation and Technology, Electrical and Computer Engineering Department, Saint Louis University;
Abstract:The structures of six possible native point defects (I and In vacancies, I and In antisites, I and In interstitials) that maybe exist in the orthorhombic indium iodide (InI) crystal are optimized and investigated by the first-principles calculations based on density functional theory. The levels of difficulty in forming defects in their growth processes are obtained by calculating the defect energy levels; the position of each kind of energy level of native point defect and its effect on carrier transport are analyzed via calculating the density of states. The results show that the dominant low-energy defect of In interstitial induces a recombination center and a deep hole trap: the former shortens the lifetime of the minority carriers and the latter captures the holes from the valence band, thereby reducing the mobility-lifetime product of the hole. The calculation results provide a theoretical guidance for improving the mobility-lifetime product of carriers in InI crystal and also are helpful in obtaining the excellent materials for detecting the nuclear radiation of InI crystal.
Keywords: InI formation energy defect energy levels deep hole trap
Keywords:InI  formation energy  defect energy levels  deep hole trap
本文献已被 CNKI 等数据库收录!
点击此处可从《物理学报》浏览原始摘要信息
点击此处可从《物理学报》下载免费的PDF全文
设为首页 | 免责声明 | 关于勤云 | 加入收藏

Copyright©北京勤云科技发展有限公司  京ICP备09084417号