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

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dc.creatorAlkauskas, Audrius
dc.creatorBroqvist, Peter
dc.creatorDevynck, Fabien
dc.creatorPasquarello, Alfredo
dc.date2008-09-18
dc.date.accessioned2026-07-07T10:03:44Z
dc.date.available2026-07-07T10:03:44Z
dc.descriptionBand 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-SiO$_2$, SiC-SiO$_2$, and Si-HfO$_2$ interfaces yields excellent agreement with experiment.
dc.description4 pages, 4 figures
dc.identifierhttps://arxiv.org/abs/0809.3119
dc.identifierhttp://arxiv.org/abs/0809.3119
dc.identifierPhys. Rev. Lett. 101, 106802 (2008)
dc.identifierdoi:10.1103/PhysRevLett.101.106802
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/169398
dc.subjectMaterials Science
dc.titleBand Offsets at Semiconductor-Oxide Interfaces from Hybrid Density Functional Calculations
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