Abstract
First-principles calculations were carried out to investigate the stable and potential metastable structure of neutral and charged self-interstitial atoms (SIAs) in 3C-SiC. Besides, we have systematically studied the most likely rotation and migration paths of these SIAs. The calculated activation energy for the full space rotation of C, C2+, Si and Si4+ interstitials are 0.48 eV, 0.59 eV, 0.73 eV and 0.43 eV, respectively. The migration energy barrier for the long-distance diffusion of C, C2+, Si and Si4+ interstitials are 0.71 , 1.57 , 0.73 and 3.15 eV. The charge state can not only affect the energy barrier of SIAs but also change the migration path. In general, this work can provide a comprehensive picture describing the full space rotation and long-distance migration of SIAs, and the energy barriers in this work are in good agreement with previous defect annealing experiments and simulation results.
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