人工晶体学报2012，Vol.41Issue(4)：1011-1014,4.
4H-SiC晶体中Vsi本征缺陷研究
Research on the Intrinsic Defects of Vsi in 4H-SiC
摘要
Abstract
Based on the first-principles pseudopotentials and the plane wave energy band method, the supercell of perfect crystal 4H-SiC and that with the intrinsic defects VSi 、VC-Vsi、Vc-C and Vc-Si were calculated separately in this paper. The results show that with ignoring the atomic relaxations, the formation energy of neutral intrinsic defects Vc-C is 4. 472 eV less than that of Vsi at 0 K. The transformation mode and theory between metastable defects Vsi and stabilizing Vc-C were analyzed based on their formation energy. The first atom transferred is Si that is located in hexagonal lattice when the evolution of Vsi and Vc-C occurs, which is accordance with the ESR experimental results of unintentionally doped 4H-SiC lighted by Xe.关键词
本征缺陷/第一性原理/形成能/4H-SiCKey words
intrinsic defects/ first-principles/ formation energy/ 4H-SiC分类
数理科学引用本文复制引用
程萍,张玉明,张义门..4H-SiC晶体中Vsi本征缺陷研究[J].人工晶体学报,2012,41(4):1011-1014,4.基金项目
国家自然科学基金(61006060) （61006060）
国家重大科技专项(2009ZX01001)资助项目 （2009ZX01001）
