Generation of amorphous-silicon structures with use of molecular-dynamics simulations

Abstract

Amorphous-silicon states have been generated in a computationally efficient manner by quenching liquid silicon configurations using a molecular-dynamics simulation. Classical two- and three-body interatomic Si potentials have been used. We present results for the radial distribution functions, bond-angle distributions, vibrational densities of states, and neutron scattering functions for the theoretically generated a-Si states. The molecular-dynamics simulations generate threefold- and fivefold-coordinated defects in the a-Si structures.