Band Offsets at Semiconductor-Oxide Interfaces from Hybrid Density-Functional Calculations

Audrius Alkauskas, Peter Broqvist, Fabien Devynck, and Alfredo Pasquarello
Phys. Rev. Lett. 101, 106802 – Published 3 September 2008

Abstract

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 SiSiO2, SiCSiO2, and SiHfO2 interfaces yields excellent agreement with experiment.

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  • Received 25 April 2008

DOI:https://doi.org/10.1103/PhysRevLett.101.106802

©2008 American Physical Society

Authors & Affiliations

Audrius Alkauskas, Peter Broqvist, Fabien Devynck, and Alfredo Pasquarello

  • Ecole Polytechnique Fédérale de Lausanne (EPFL), Institute of Theoretical Physics, CH-1015 Lausanne, Switzerland and Institut Romand de Recherche Numérique en Physique des Matériaux (IRRMA), CH-1015 Lausanne, Switzerland

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Issue

Vol. 101, Iss. 10 — 5 September 2008

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