First-principles calculation on the concentration of intrinsic defects in 4H-SiC  

作　　者：程萍 张玉明 张义门 

机构地区：[1]School of Information and Engineering,Ningbo Dahongying University [2]Key Laboratory of Ministry of Education for Wide Band-Gap Semiconductor Materials and Devices,School of Microelectronics,Xidian University

出　　处：《Journal of Semiconductors》2013年第1期16-19,共4页半导体学报（英文版）

基　　金：Project supported by the National Natural Science Foundation of China (No.61006060);the Scientific Research Foundation of the Ningbo Dahongying University (No.GY112111);the Scientific Research of Education Bureau of Zhejiang Province (No.Y201122504)

摘　　要：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.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 energy 

分 类 号：TN304.24[电子电信—物理电子学]