Finite temperature studies of Te adsorption on Si(0 0 1)

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buir.contributor.authorÇıracı, Salim
buir.contributor.orcidÇıracı, Salim|0000-0001-8023-9860
dc.citation.epage89en_US
dc.citation.issueNumber1-2en_US
dc.citation.spage79en_US
dc.citation.volumeNumber519en_US
dc.contributor.authorSen, P.en_US
dc.contributor.authorÇıracı, Salimen_US
dc.contributor.authorBatra, I. P.en_US
dc.contributor.authorGrein, C. H.en_US
dc.contributor.authorSivananthan, S.en_US
dc.date.accessioned2016-02-08T10:31:59Z
dc.date.available2016-02-08T10:31:59Z
dc.date.issued2002en_US
dc.departmentDepartment of Physicsen_US
dc.description.abstractWe perform first principles density functional calculations to investigate the adsorption of Te on the Si(0 0 1) surface from low coverage up to a monolayer coverage. At low coverage, a Te atom is adsorbed on top of the Si surface dimer bond. At higher coverages, Te atoms adsorption causes the Si-Si dimer bond to break, lifting the (2 × 1) reconstruction. We find no evidence of the Te-Te dimer bond formation as a possible source of the (2 × 1) reconstruction at a monolayer coverage. Finite temperature ab initio molecular dynamics calculations show that Te covered Si(0 0 1) surfaces do not have any definitive reconstruction. Vibrations of the bridged Te atoms in the strongly anharmonic potentials prevent the reconstruction structure from attaining any permanent, two-dimensional periodic geometry. This explains why experiments attempting to find a definite model for the reconstruction reached conflicting conclusions. © 2002 Elsevier Science B.V. All rights reserved.en_US
dc.description.provenanceMade available in DSpace on 2016-02-08T10:31:59Z (GMT). No. of bitstreams: 1 bilkent-research-paper.pdf: 70227 bytes, checksum: 26e812c6f5156f83f0e77b261a471b5a (MD5) Previous issue date: 2002en
dc.identifier.doi10.1016/S0039-6028(02)02196-9en_US
dc.identifier.issn0039-6028
dc.identifier.urihttp://hdl.handle.net/11693/24626
dc.language.isoEnglishen_US
dc.publisherElsevieren_US
dc.relation.isversionofhttp://dx.doi.org/10.1016/S0039-6028(02)02196-9en_US
dc.source.titleSurface Scienceen_US
dc.subjectAdatomsen_US
dc.subjectDensity functional calculationsen_US
dc.subjectGrowthen_US
dc.subjectMolecular dynamicsen_US
dc.subjectSiliconen_US
dc.subjectSurface relaxation and reconstructionen_US
dc.subjectChemical bondsen_US
dc.subjectDimersen_US
dc.subjectMolecular dynamicsen_US
dc.subjectMonolayersen_US
dc.subjectProbability density functionen_US
dc.subjectRelaxation processesen_US
dc.subjectSiliconen_US
dc.subjectSurface propertiesen_US
dc.subjectTelluriumen_US
dc.subjectThermal effectsen_US
dc.subjectAdatomsen_US
dc.subjectAdsorptionen_US
dc.titleFinite temperature studies of Te adsorption on Si(0 0 1)en_US
dc.typeArticleen_US

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