Anisotropic displacement threshold energies in silicon by molecular dynamics simulations.

摘要

A combination of molecular dynamics simulations and theoretical modeling was used to examine the orientation dependent threshold energies for displacement of silicon atoms from their lattice site due to energetic particle collisions. These results are important for a detailed understanding of both radiation effects in silicon devices and beam-enhanced stimulation of molecular beam epitaxial growth. The molecular dynamics code developed for this study, which employs a Tersoff interaction potential, as well as the theoretical model that incorporates the symmetry of the crystal are described. Bulk displacement threshold energies were determined by the molecular dynamics code for four directions through the open face in the (l angle)111(r angle). These values were then incorporated into the theoretical model for the average bulk displacement threshold energy. The average bulk displacement threshold energy was found to be 14.8 eV in 30(degree) about (l angle)111(r angle) and 11.1 eV in 20(degree) about (l angle)100(r angle).