Systematic spatial and stoichiometric screening towards understanding the surface of ultrasmall oxygenated silicon nanocrystal

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dc.citation.epage778en_US
dc.citation.spage771en_US
dc.citation.volumeNumber387en_US
dc.contributor.authorNiaz, S.en_US
dc.contributor.authorZdetsis, A. D.en_US
dc.contributor.authorKoukaras, E. N.en_US
dc.contributor.authorGülseren, O.en_US
dc.contributor.authorSadiq, I.en_US
dc.date.accessioned2018-04-12T10:56:16Z
dc.date.available2018-04-12T10:56:16Z
dc.date.issued2016-11en_US
dc.departmentDepartment of Physicsen_US
dc.description.abstractIn most of the realistic ab initio and model calculations which have appeared on the emission of light from silicon nanocrystals, the role of surface oxygen has been usually ignored, underestimated or completely ruled out. We investigate theoretically, by density functional theory (DFT/B3LYP) possible modes of oxygen bonding in hydrogen terminated silicon quantum dots using as a representative case of the Si29 nanocrystal. We have considered Bridge-bonded oxygen (BBO), Doubly-bonded oxygen (DBO), hydroxyl (OH) and Mix of these oxidizing agents. Due to stoichiometry, all comparisons performed are unbiased with respect to composition whereas spatial distribution of oxygen species pointed out drastic change in electronic and cohesive characteristics of nanocrytals. From an overall perspective of this study, it is shown that bridge bonded oxygenated Si nanocrystals accompanied by Mix have higher binding energies and large electronic gap compared to nanocrystals with doubly bonded oxygen atoms. In addition, it is observed that the presence of OH along with BBO, DBO and mixed configurations further lowers electronic gaps and binding energies but trends in same fashion. It is also demonstrated that within same composition, oxidizing constituent, along with their spatial distribution substantially alters binding energy, highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) gap (up to 1.48 eV) and localization of frontier orbitals.en_US
dc.description.provenanceMade available in DSpace on 2018-04-12T10:56:16Z (GMT). No. of bitstreams: 1 bilkent-research-paper.pdf: 179475 bytes, checksum: ea0bedeb05ac9ccfb983c327e155f0c2 (MD5) Previous issue date: 2016en
dc.identifier.doi10.1016/j.apsusc.2016.06.197en_US
dc.identifier.issn0169-4332
dc.identifier.urihttp://hdl.handle.net/11693/36876
dc.language.isoEnglishen_US
dc.publisherElsevieren_US
dc.relation.isversionofhttps://doi.org/10.1016/j.apsusc.2016.06.197en_US
dc.source.titleApplied Surface Scienceen_US
dc.subjectDFT calculationsen_US
dc.subjectElectronic propertiesen_US
dc.subjectOxygenated dotsen_US
dc.subjectQuantum dotsen_US
dc.subjectSilicon nanocrystalsen_US
dc.subjectStoichiometryen_US
dc.subjectBinding energyen_US
dc.subjectBinsen_US
dc.subjectCalculationsen_US
dc.subjectChemical bondsen_US
dc.subjectDensity functional theoryen_US
dc.subjectElectronic propertiesen_US
dc.subjectMolecular orbitalsen_US
dc.subjectOptical waveguidesen_US
dc.subjectOxygenen_US
dc.subjectSemiconductor quantum dotsen_US
dc.subjectSiliconen_US
dc.subjectSpatial distributionen_US
dc.subjectStoichiometryen_US
dc.subjectDFT calculationen_US
dc.subjectHighest occupied molecular orbitalen_US
dc.subjectHydrogen-terminated siliconen_US
dc.subjectLowest unoccupied molecular orbitalen_US
dc.subjectModel calculationsen_US
dc.subjectOxygenated dotsen_US
dc.subjectRepresentative caseen_US
dc.subjectSilicon nanocrystalsen_US
dc.subjectNanocrystalsen_US
dc.titleSystematic spatial and stoichiometric screening towards understanding the surface of ultrasmall oxygenated silicon nanocrystalen_US
dc.typeArticleen_US

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