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 Å.
Band offsets and dielectric properties of the amorphous Si3N4/Si(100) interface: A first-principles study
T. Anh Pham, Tianshu Li, Huy-Viet Nguyen, Sadasivan Shankar, Francois Gygi, Giulia Galli; Band offsets and dielectric properties of the amorphous Si3N4/Si(100) interface: A first-principles study. Appl. Phys. Lett. 17 June 2013; 102 (24): 241603. https://doi.org/10.1063/1.4811481
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