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4H-SiC中点缺陷的第一性原理研究

Study on the First Principle of Point Defects in 4H-SiC
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摘要 基于密度泛函理论和第一性原理,对4H-SiC晶格中5种点缺陷(VC,VC-C,填隙B,替位B和替位P)的晶格常数、电荷布居、能带等微观电子结构进行了计算,并从缺陷形成能、杂质电离能和载流子浓度等角度分析了这些点缺陷对材料性能的影响。计算结果表明:在这些点缺陷中,C空位的形成能最低,仅为5.929 1 eV,属于比较容易形成的一类点缺陷。同时在能带图中可以看到填隙B的禁带中央附近出现了一条新能带,这条新能带的产生促使填隙B成为5种缺陷中禁带宽度最小的缺陷,有利于SiC半导体器件中载流子的输运。在3种杂质点缺陷中,替位P的电离能最小。掺杂杂质电离能越小,电离程度越深,产生的载流子浓度也越大,这一结论在载流子浓度的计算结果中也得到了验证。 Based on the density functional theory and the first principle,the microscopic electronic structures,such as lattice constant,charge population,energy band and so on of five kinds of point defects( VC,VC-C,interstitial B,substitute B and substitute P) in 4H-SiC lattice were calculated. Furthermore,the effects of these point defects on the material properties were also analyzed from the aspects of defect formation energy,impurity ionization energy and carrier concentration. The calculated results show that the formation energy of C vacancy is the lowest of 5. 929 1 eV,which is easy to form among the point defects. Meanwhile,a new energy band is formed close to the center of the band gap of the interstitial B shown in the band diagram. The formation of this new energy band leads the interstitial B to be the defect with the minimal band gap among five defects,which is beneficial to the transport of carriers in the SiC semiconductor device. The ionization energy of the substitute P is the smallest in the three kinds of impurity point defects. The smaller the impurity ionization energy is,the greater the degree of ionization is,and the greater the concentration of the generated carriers is. This conclusion was also verified in the calculation of the carrier concentration.
作者 郭楠伟 邓二平 赵志斌 陈杰 杨霏 黄永章 Guo Nanwei1, Deng Erping1,2 , Zhao Zhibin1 , Chen Jie1 , Yang Fei2 , Huang Yongzhang1 ( 1. State Key Laboratory of Alternate Electrical Power System with Renewable Energy Sources, North China Electrical Power University, Beijing 102206, China; 2. State Grid Global Energy lnterconnection Research Institute, Beijing 102209, China)
出处 《半导体技术》 CSCD 北大核心 2018年第1期63-69,共7页 Semiconductor Technology
基金 国家电网公司科技项目(SGRI-GB-71-16-002)
关键词 第一性原理 点缺陷 电离能 形成能 载流子浓度 first principle point defect ionization energy formation energy carrier concentration
作者简介 郭楠伟(1992-),男,河南开封人,硕士研究生,主要从事电力系统用高压大功率压接型IGBT器件封装技术及制造工艺的研究工作;E-mail:huabeidianli1121@163.com;黄永章(1962-),男,广西柳州人,教授,博士生导师,国家“千人计划”特聘专家,主要从事高压大功率IGBT器件工艺、封装技术、联合仿真和电力电子器件在新能源电力系统的应用等方面的研究工作。
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