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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. Stabilizing process of metastable defects VSi converting to VC-C was explained by formation energy .