用DFT计算研究3C-SiC中自间隙原子的迁移和转变

Shangquan Zhao, G. Ran, Fei Gao, S. Ma
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引用次数: 0

摘要

采用第一性原理计算研究了3C-SiC中自间隙原子(SIAs)的稳定和潜在亚稳结构。我们得到的最稳定的C -C和Si间隙分别是Ci-C和Si -Si分裂间隙。此外,还观察到一系列亚稳结构Ci-C (x = 0.63 ~ 0.81)、Ci-C、Ci-Si、si - si和si - si。系统地研究了这些SIAs的迁移和转化。C和Si间隙全空间旋转的最小迁移势垒分别为0.49 eV和0.73 eV。对于sia的长距离迁移,C和Si的最小迁移能量分别为0.71 eV和0.73 eV,相应的迁移路径为Ci-C(2 - 5 - 2)↔Ci-Si(1 1 6)↔Ci-C(5 - 2), Sii-Si↔Sii-Si。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Investigation of Migration and Transformation of Self-Interstitial Atoms in 3C-SiC via DFT Calculations
First-principles calculations were carried out to investigate the stable and potential metastable structure of self-interstitial atoms (SIAs) in 3C-SiC. The most stable C and Si interstitials we obtained are Ci-C and Sii-Si split interstitials, respectively. In addition, a serious of metastable structures Ci-C (x = 0.63 ~ 0.81), Ci-C , Ci-Si , Sii-Si and Sii-Si have been observed. The migration and transformation of these SIAs were systematically studied. The minimum migration barrier for the full space rotation of C and Si interstitial are 0.49 eV and 0.73 eV, respectively. For the long-distance migration of SIAs, the minimum migration energy for C and Si interstitials is 0.71 eV and 0.73 eV, the corresponding migration paths are Ci-C(2 ‾5‾ 2) ↔ Ci-Si(1 1 6) ↔ Ci-C(‾5‾ 2 2), and Sii-Si ↔ SiTC ↔ Sii-Si .
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