Structural, electronic, and vibrational properties of liquid and amorphous silicon: Tight-binding molecular-dynamics approach.

Abstract

Liquid and amorphous silicon networks are generated by a tight-binding molecular-dynamics method. The structural, electronic, and vibrational properties are calculated. The generated amorphous silicon networks are mostly fourfold coordinated with dangling bonds (3.2%) and floating bonds (12.5%). The calculated results are in excellent agreements with previous ab initio results. The results are further compared to the experimental results and those of other classical models.