半导体学报（英文版）2013，Vol.34Issue(1)：16-19,4.DOI:10.1088/1674-4926/34/1/013002
First-principles calculation on the concentration of intrinsic defects in 4H-SiC
First-principles calculation on the concentration of intrinsic defects in 4H-SiC
摘要
Abstract
Based on the first-principles pseudopotentials and the plane wave energy band method,the supercells of perfect crystal 4H-SiC and those with intrinsic defects VC,VSi,VC-C and VC-Si were calculated.Ignoring the atomic relaxations,the results show that the formation energy of intrinsic defects is ranked,from low to high,as VC,VC-C,VSi to VSi-Si at 0 K.The equilibrium concentration of each intrinsic defect can be deduced from the formation energy of each intrinsic defect.The concentration ranks,from high to low,as VC,VC-C,Vsi,VSi-Si,which is in accordance with the ESR and PL results.The stabilizing process of metastable defects VSi converting to VC-C was explained by formation energy.关键词
first-principles/intrinsic defects/formation energyKey words
first-principles/intrinsic defects/formation energy引用本文复制引用
Cheng Ping,Zhang Yuming,Zhang Yimen..First-principles calculation on the concentration of intrinsic defects in 4H-SiC[J].半导体学报（英文版）,2013,34(1):16-19,4.基金项目
Project supported by the National Natural Science Foundation of China (No.61006060),the Scientific Research Foundation of the Ningbo Dahongying University (No.GY112111),and the Scientific Research of Education Bureau of Zhejiang Province (No.Y201122504). （No.61006060）
