Band offsets at semiconductor-oxide interfaces are determined through a scheme based on hybrid density functionals, which incorporate a fraction α of Hartree-Fock exchange. For each bulk component, the fraction α is tuned to reproduce the experimental band gap, and the conduction and valence band edges are then located with respect to a reference level. The lineup of the bulk reference levels is determined through an interface calculation, and shown to be almost independent of the fraction α. Application of this scheme to the Si-SiO2, SiC-SiO2, and Si-HfO2 interfaces yields excellent agreement with experiment.
@article{arxiv.0809.3119,
title = {Band Offsets at Semiconductor-Oxide Interfaces from Hybrid Density Functional Calculations},
author = {Audrius Alkauskas and Peter Broqvist and Fabien Devynck and Alfredo Pasquarello},
journal= {arXiv preprint arXiv:0809.3119},
year = {2008}
}