First Principles Simulations of the Structure, Formation, and Migration Energies of Kinks on the 90° Partial Dislocation in Silicon

The structure, formation, and migration energies of kinks on the 90^∘{} partial dislocation in silicon have been studied using a first principles method and periodic boundary conditions. Of the possible types of kinks only those that reverse the sense of the reconstruction of the dislocation on either side of them are found to be stable. Values of 0.04±0.03 and 1.09±0.03eV for the formation and migration energies of these defects have been obtained and compared to experimental values. The structure and bonding of these defects have been analyzed both in their equilibrium positions and during their migration.