First-principles calculations of the electrical properties of LaAlO3 and its interface with Si

dc.creatorKnizhnik, AA
dc.creatorIskandarova, IM
dc.creatorBagatur'yants, AA
dc.creatorPotapkin, BV
dc.creatorFonseca, LRC
dc.creatorKorkin, A
dc.date2005
dc.dateDEC
dc.date2014-11-18T15:56:37Z
dc.date2015-11-26T17:51:45Z
dc.date2014-11-18T15:56:37Z
dc.date2015-11-26T17:51:45Z
dc.date.accessioned2018-03-29T00:35:08Z
dc.date.available2018-03-29T00:35:08Z
dc.identifierPhysical Review B. Amer Physical Soc, v. 72, n. 23, 2005.
dc.identifier1098-0121
dc.identifierWOS:000234336000085
dc.identifier10.1103/PhysRevB.72.235329
dc.identifierhttp://www.repositorio.unicamp.br/jspui/handle/REPOSIP/67418
dc.identifierhttp://www.repositorio.unicamp.br/handle/REPOSIP/67418
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/67418
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1290052
dc.descriptionLaAlO3 is one of the potential candidates to replace SiO2 as a high permittivity dielectric for future generations of metal-oxide-semiconductor field effect transistors. Using first-principles plane-wave calculations within density functional theory, its bulk and surface electronic properties and the relative stability of cubic c-LaAlO3(001)/Si(001) interfaces are investigated. In agreement with experiment, our study shows that the dielectric constant of crystalline LaAlO3 (similar to 30) is comparable to that of hexagonal La2O3. To accurately calculate the c-LaAlO3(001) surface energy, several ways of eliminating the surface dipole moment of the polar surface are presented, with the transfer of an oxygen anion from one boundary surface to the other being identified as the energetically most favorable mechanism. We have found that lanthanum-terminated c-LaAlO3(001)/Si(001) interfaces are in general more stable than aluminum-terminated interfaces for both the oxidized and nonoxidized Si(001) surfaces. We have also identified a significant reduction of the c-LaAlO3(001)/Si(001) valence band offset due to the creation of interface dipoles for O-rich interfaces. Analysis of the density of interface states shows that La-Si bonds at the c-LaAlO3(001)/Si(001) interface do not create interface states in the silicon band gap, in contrast to Hf-Si bonds in m-HfO2(001)/Si(001) interfaces studied previously.
dc.description72
dc.description23
dc.languageen
dc.publisherAmer Physical Soc
dc.publisherCollege Pk
dc.publisherEUA
dc.relationPhysical Review B
dc.relationPhys. Rev. B
dc.rightsaberto
dc.rightshttp://publish.aps.org/authors/transfer-of-copyright-agreement
dc.sourceWeb of Science
dc.subjectMolecular-dynamics
dc.subjectBand Offsets
dc.subject100 Surfaces
dc.subjectPseudopotentials
dc.subjectOxides
dc.subjectReconstruction
dc.subjectTermination
dc.subjectDielectrics
dc.subjectPressures
dc.subjectStability
dc.titleFirst-principles calculations of the electrical properties of LaAlO3 and its interface with Si
dc.typeArtículos de revistas


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