Structural and Dynamic Properties of Amorphous Silicon: Tight-Binding Molecular Dynamics Simulation
HUANG Shi-Ping, WANG Wen-Chuan
Division of Molecular and Materials Simulation, Key Laboratory for Nanomaterials of Ministry of Education,
Beijing University of Chemical and Technology, Beijing 100029
Structural and Dynamic Properties of Amorphous Silicon: Tight-Binding Molecular Dynamics Simulation
HUANG Shi-Ping; WANG Wen-Chuan
Division of Molecular and Materials Simulation, Key Laboratory for Nanomaterials of Ministry of Education,
Beijing University of Chemical and Technology, Beijing 100029
Abstract： The tight-binding molecular dynamics simulation has been performed to study structural and dynamical properties of amorphous silicon. It is found that the radial distribution function and static structure factor are in good agreement with the experimental measurements. The bond order parameters Ql are sensitive to the structure change at different quenching rates. For the dynamical properties, we have calculated the vibration and electronic density of states. The simulation results show that the transverse acoustic is in good agreement with the experimental data, and the high frequency transverse optical (TO) peak shifts to the right of the experimental TO peak.
2004, Vol. 21 
