Charge state of the O$_{2}$ molecule during silicon oxidation through hybrid functional calculations

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dc.creatorAlkauskas, Audrius
dc.creatorBroqvist, Peter
dc.creatorPasquarello, Alfredo
dc.date2008-09-29
dc.date.accessioned2026-07-07T10:17:56Z
dc.date.available2026-07-07T10:17:56Z
dc.descriptionWe study the charge state of the diffusing O$_2$ molecule during silicon oxidation through hybrid functional calculations. We calculate charge transition levels of O$_2$ in bulk SiO$_2$ and use theoretical band offsets to align these levels with respect to the Si band edges. To overcome the band-gap problem of semilocal density fuctionals, we employ hybrid functionals with both predefined and empirically adjusted mixing coefficients. We find that the charge transition level $ε^{0/-}$ in bulk SiO$_2$ occurs at $\sim$1.1 eV above the silicon conduction band edge, implying that the O$_2$ molecule diffuses through the oxide in the neutral charge state. While interfacial effects concur to lower the charge transition level, our estimates suggest that the neutral charge state persists until silicon oxidation.
dc.description4 pages, 3 figures
dc.identifierhttps://arxiv.org/abs/0809.4905
dc.identifierhttp://arxiv.org/abs/0809.4905
dc.identifierPhys. Rev. B 78, 161305(R) (2008)
dc.identifierdoi:10.1103/PhysRevB.78.161305
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/174024
dc.subjectMaterials Science
dc.titleCharge state of the O$_{2}$ molecule during silicon oxidation through hybrid functional calculations
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