Band offsets and dielectric properties of the amorphous Si3N4/Si(100) interface: A first-principles study

By combining classical and ab-initio simulations, we generated a structural model of an amorphous silicon nitride/silicon(100) interface and we investigated its electronic and dielectric properties from first principles. We computed the valence band offset using many-body perturbation theory, within the GW approximation, and we found results in good agreement with experiments. Based on the computed local band edges and dielectric constants, we estimate that bulk properties are recovered for nitride films with thickness larger than 6-7 angstrom. (C) 2013 AIP Publishing LLC.