Abstract
Band offsets at semiconductor-oxide interfaces are determined through a scheme based on hybrid density functionals, which incorporate a fraction of Hartree-Fock exchange. For each bulk component, the fraction 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 . Application of this scheme to the , , and interfaces yields excellent agreement with experiment.
- Received 25 April 2008
DOI:https://doi.org/10.1103/PhysRevLett.101.106802
©2008 American Physical Society