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 s ilicon nitride through the Monte Carlo simulations and compared them t o available experimental data. The empirical model provided a very goo d description of such properties for a - SiNx (0 < x < 1.5). Electroni c structure of amorphous and point defects in crystalline silicon nitr ide were then studied using first-principles calculations. For such ca lculations, the configurations were created by the empirical model, wi th the relaxed structures used as input for the first-principles calcu lations. Atomic relaxation was later allowed in the first-principles c alculations. (C) 1998 John Wiley & Sons, Inc.