Structure-energy correlation for grain boundaries in silicon

Abstract

The zero-temperature energies and equilibrium volume expansions of point-defect-free grain boundaries (GBs) on the three densest planes of cubic-diamond silicon have been determined using the Stillinger-Weber potential. It is found that the energy of GBs on the second-densest plane are two to three times higher than the energy of those on the first-densest plane, and GBs on the third-densest planes have even higher energies. By examining the radial and angular distribution functions of a GB on each plane, it is shown that the energy of a GB is determined by the disorder in both bond lengths and bond angles.