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Author Colleoni, Davide ♦ Miceli, Giacomo ♦ Pasquarello, Alfredo
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY ♦ CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS ♦ ALIGNMENT ♦ ALUMINIUM OXIDES ♦ CHEMICAL BONDS ♦ DENSITY FUNCTIONAL METHOD ♦ EV RANGE ♦ GALLIUM ARSENIDES ♦ HYBRIDIZATION ♦ INTERFACES ♦ MOLECULAR DYNAMICS METHOD ♦ SUBSTRATES ♦ VALENCE
Abstract The band alignment at the interface between GaAs and amorphous Al{sub 2}O{sub 3} is studied through the use of hybrid functionals. For the oxide component, a disordered model is generated through density-functional molecular dynamics. The achieved structure shows good agreement with the experimental characterization. The potential line-up across the interface is obtained for two atomistic GaAs/Al{sub 2}O{sub 3} interface models, which differ by the GaAs substrate termination. The calculated valence band offset amounts to 3.9 eV for an interface characterized by the occurrence of Ga–O bonds as dominant chemical bonding, favoring the high-energy side in the range of experimental values (2.6–3.8 eV). The effect of As antisite and As–As dimer defects on the band alignment is shown to be negligible.
ISSN 00036951
Educational Use Research
Learning Resource Type Article
Publisher Date 2015-11-23
Publisher Place United States
Journal Applied Physics Letters
Volume Number 107
Issue Number 21


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