Ab-initio molecular-dynamics of liquid and amorphous semiconductors

Abstract

Several applications have demonstrated that a recently developed first-principles molecular dynamics method allows to predict structural, dynamical and electronic properties of non-crystalline semiconductors. In this scheme the interatomic potential is explicitely derived from the electronic ground-state. Here we discuss in particular the case of Si, both elemental and hydrogenated. The numerical results can be directly compared with several experimental data. In addition, they reveal details of the microscopic dynamics that are not directly accessible to experiment and provide insight into the bonding mechanisms that lead to the formation of the disordered structures. © 1989.