Structural and electronic properties of silicon nitride materials

We developed an empirical potential for interactions between Si and N to describe silicon nitride systems using the Tersoff functional form. With this model, we explored the structural properties of amorphous silicon nitride through the Monte Carlo simulations and compared them to available experimental data. The empirical model provided a very good description of such properties for a−SiNx (0<x<1.5). Electronic structure of amorphous and point defects in crystalline silicon nitride were then studied using first-principles calculations. For such calculations, the configurations were created by the empirical model, with the relaxed structures used as input for the first-principles calculations. Atomic relaxation was later allowed in the first-principles calculations.