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.
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)
