Generation of amorphous silicon structures by rapid quenching: A molecular-dynamics study

Amorphous silicon ((Formula presented)-Si) networks have been generated from melted Si with various quenching rates by molecular-dynamics (MD) simulations employing the Tersoff potential. The cooling rates were set between (Formula presented) and (Formula presented) the latter is the slowest quenching rate in MD simulations previously performed. Although the atomic configurations formed by the cooling rate of (Formula presented) could reproduce the radial distribution function of (Formula presented)-Si obtained experimentally, they contained numerous structural defects such as threefold- and fivefold-coordinated atoms. As the cooling rate decreased, the average coordination number became (Formula presented) and tetrahedral bonds predominated. The structural and dynamical properties of (Formula presented)-Si generated by a cooling rate with (Formula presented) were in excellent agreement with those of (Formula presented)-Si obtained experimentally.