Threshold displacement energies and displacement cascades in 4H-SiC: Molecular dynamic simulations

Abstract

Molecular dynamic (MD) simulations were used to study threshold displacement energy (TDE) surface and Si displacement cascades in 4H-SiC system. To figure out the role of different Wyckoff sites in determining the TDE values, both Si and C atoms in 2a and 2b Wyckoff sites were separately considered as the primary knocked atoms (PKA). The initial kinetic energy was then distributed along 146 different crystallographic directions at 10 K. TDE surface appeared highly anisotropic for Si and C displacements along different crystallographic directions. The TDE was determined as 41 eV for Si and 16 eV for C. The average values of TDE over two Wyckoff sites were estimated to 66 eV for Si PKA and 24 eV for C PKA. The displacement cascades produced by Si recoils of energies spanning varied from 5 keV to 50 keV at 300 K. To count the number of point defects using Voronoi cell analysis method, the crystal structure of 4H-SiC was transformed from hexagonal to orthorhombic. It was found that the surviving defects at the end of cascades were dominated by C vacancies and interstitials due to low displacement energies of C atoms and greater number of C interstitials when compared to C vacancies.