The electronic structure of silicon nitride

Abstract

The electronic structure of amorphous silicon nitride is discussed within the framework of a Linear Combination of Atomic Orbitals (LCAO) calculation. This is the first reported treatment of the electronic structure of Si 3N 4. The calculation is set up to highlight the salient features of the electronic structure by predicting band edges for an idealized structural model. The results of this calculation are compared with an analogous calculation of the electronic structure of silicon dioxide, a material which has been the subject of many theoretical and experimental investigations. In addition, the static effective charge and the optical dielectric constant are calculated for both silicon dioxide and silicon nitride. The results are also compared to available experimental data. The present calculation provides a semiquantitative description of the electronic structure of silicon nitride and is a useful starting point for interpreting experiments.