Interaction of adatoms and molecules with single-layer arsenene phases

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buir.contributor.authorÇıracı, Salim
buir.contributor.orcidÇıracı, Salim|0000-0001-8023-9860
dc.citation.epage14355en_US
dc.citation.issueNumber26en_US
dc.citation.spage14345en_US
dc.citation.volumeNumber120en_US
dc.contributor.authorErsan, F.en_US
dc.contributor.authorAktürk, E.en_US
dc.contributor.authorÇıracı, Salimen_US
dc.date.accessioned2018-04-12T10:51:37Z
dc.date.available2018-04-12T10:51:37Z
dc.date.issued2016-06en_US
dc.departmentDepartment of Physicsen_US
dc.description.abstractRecent studies have shown that arsenic can form single-layer phases in buckled honeycomb as well as symmetric washboard structures, named as arsenene. These structures are stable even in freestanding form and are nonmagnetic semiconductors in the energy range which is suitable for various electronic applications. In this study we investigated the adsorption of selected adatoms (H, Li, B, C, N, O, Al, Si, P, Cl, Ti, Ga, Ge, As, Se, and Sb) and physisorption of molecules (H2, O2, and H2O) to these two arsene phases. Since the interaction of these adspecies with arsenene are studied using large supercells, the coupling between adspecies is minimized, and hence our results can be interpreted to mimic the effects of isolated adatom or physisorbed molecule. It is found that the adatoms form strong chemisorption bonds and hence modify the atomic structure and physical properties locally. Some of the adatoms give rise to significant local reconstruction of the atomic structure. Electronic states of some adatoms become spin polarized and attain net magnetic moments; they may even display half-metallic character at high coverage. A majority of adsorbed atoms give rise to localized states in the fundamental band gap. We showed that the interactions between H2, O2, and H2O molecules and single-layer arsenene are rather weak and do not cause any significant changes in the physical properties of these molecules, as well as those of arsenene phases. However, some of these molecules can be dissociated at the edges of the flakes of arsenene structures; their constituents are adsorbed to the edge atoms and cause local reconstructions.en_US
dc.description.provenanceMade available in DSpace on 2018-04-12T10:51:37Z (GMT). No. of bitstreams: 1 bilkent-research-paper.pdf: 179475 bytes, checksum: ea0bedeb05ac9ccfb983c327e155f0c2 (MD5) Previous issue date: 2016en
dc.identifier.doi10.1021/acs.jpcc.6b02439en_US
dc.identifier.issn1932-7447
dc.identifier.urihttp://hdl.handle.net/11693/36740
dc.language.isoEnglishen_US
dc.publisherAmerican Chemical Societyen_US
dc.relation.isversionofhttps://.doi.org/10.1021/acs.jpcc.6b02439en_US
dc.source.titleJournal of Physical Chemistry Cen_US
dc.subjectAdatomsen_US
dc.subjectAtomsen_US
dc.subjectElectronic statesen_US
dc.subjectEnergy gapen_US
dc.subjectGermaniumen_US
dc.subjectMagnetic momentsen_US
dc.subjectMoleculesen_US
dc.subjectPhysical propertiesen_US
dc.subjectPhysisorptionen_US
dc.subjectSemiconducting selenium compoundsen_US
dc.subjectChemisorption bonden_US
dc.subjectElectronic applicationen_US
dc.subjectFundamental band gapen_US
dc.subjectHalf-metallic charactersen_US
dc.subjectLocalized stateen_US
dc.subjectNon-magnetic semiconductorsen_US
dc.subjectPhysisorbed moleculesen_US
dc.subjectStructure and physical propertiesen_US
dc.subjectCrystal atomic structureen_US
dc.titleInteraction of adatoms and molecules with single-layer arsenene phasesen_US
dc.typeArticleen_US

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