4H-SiC材料p型掺杂的电子结构第一性原理研究  

A first Principle Study on Electronic Structure of p-type Doped 4H-SiC

作　　者：彭彩云[1] 王艳辉[1] 张航[1] 张晓旭[1] 张丽丽[1,2] 

机构地区：[1]伊犁师范学院物理科学与技术学院新疆凝聚态相变与微结构实验室,新疆伊宁835000 [2]南京大学物理学院国家固体微结构重点实验室,江苏南京210093

出　　处：《伊犁师范学院学报（自然科学版）》2017年第1期33-38,共6页Journal of Yili Normal University：Natural Science Edition

基　　金：新疆维吾尔自治区科技创新团队培养建设项目(2014751001);伊犁师范学院校级项目(2016YSZD03)

摘　　要：应用基于第一性原理平面波超软赝势方法,对六方相4H-SiC掺杂Ⅲ主族B、Al、Ga元素体系的晶格常数、能带结构、电子态密度、布居数进行了计算.计算结果表明:B、Al、Ga元素掺杂后,体系都发生了晶格畸变,能带都呈现出间接带隙特征,禁带宽度减小,费米能级穿越了价带,体现出p型半导体的特征;掺杂原子与C原子形成共价键的共价性减弱,离子性增强,掺杂体系的稳定性下降.The crystal structure, band structure, densities of state and mulliken charge population of 4H-SiC doped with the second main group elements（B, Al, and Ga） are calculated by the first-principles pseudo-potentialmethod. Calculation results show that the crystal lattices of the three kinds of the doped systems are distorted, theband structures are all indirect band gaps, the band gaps are decreased, the conduction bands are transited by thefeimi level, and exhibit characteristic of p-type semiconductor. The covalence of the chemical bond formed betweenthe doped atoms and the C atom are reduced, the ionicity was increased, and the stability is decreased.

关 键 词：4H-SIC 第一性原理 电子结构 

分 类 号：O472[理学—半导体物理]