Thermodynamic properties of amorphous silicon via tight binding simulations

Abstract

An atomic-scale structure of amorphous silicon, generated by reverse Monte Carlo, has been used as a starting configuration for finite temperature molecular dynamics simulations performed by an orthogonal tight binding Hamiltonian. Structural, dynamic, elastic and electronic structure properties have been investigated in the range of temperatures up to and above the melting transition. The amorphous silicon structure undergoes a melting transition at a temperature sensibly smaller than that of the crystalline structure. Above this temperature, the structure has the same properties of an under-cooled liquid and it has a metallic behavior.