Molecular Dynamics Analysis of Chemical Disorders Induced by Irradiated Point Defects in 6H-SiC

XY Zhang and XF Chen and H Wang and X Guo and JM Xue, JOURNAL OF INORGANIC MATERIALS, 35, 889-894 (2020).

DOI: 10.15541/jim20190472

To cooperate with studying the influence of chemical disorder on the conductivity of 6H-SiC, the linear collision cascade of 6H-SiC was simulated by the classical molecular dynamics with LAMMPS. Evolution process of main point defects in 6H-SiC during single linear cascade collision and multiple linear cascade collisions under different energy and different types of PKA (Primary Knock-on Atom) is given, while chemical disorder and the final proportion of each of the point defects are counted. The results show that the Si-Si bond generated by the linear cascade collision is easier to form and more stable than the C-C bond. The Si-Si bond is mainly formed by the antisite defect Si c , the C-C bond is mainly formed by the C-interstitial cluster. Their chemical disorder and point defect yield are affected by the type and initial energy of PKA. However, the proportion of each point defect is almost unchanged.

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