Hydrogen-saturated silicon nanowires heavily doped with interstitals and substitutional transition metals

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buir.contributor.authorÇıracı, Salim
buir.contributor.authorDurgun, Engin
buir.contributor.orcidÇıracı, Salim|0000-0001-8023-9860
dc.citation.epage15722en_US
dc.citation.issueNumber29en_US
dc.citation.spage15713en_US
dc.citation.volumeNumber116en_US
dc.contributor.authorDurgun, Enginen_US
dc.contributor.authorBilc, D. I.en_US
dc.contributor.authorÇıracı, Salimen_US
dc.contributor.authorGhosez, P.en_US
dc.date.accessioned2015-07-28T12:05:18Z
dc.date.available2015-07-28T12:05:18Z
dc.date.issued2012en_US
dc.departmentDepartment of Physicsen_US
dc.description.abstractWe report a first-principles systematic study of atomic, electronic, and magnetic properties of hydrogen-saturated silicon nanowires (H-SiNW) that are heavily doped by transition metal (TM) atoms placed at various interstitial and substitutional sites. Our results obtained within the conventional GGA+U approach have been confirmed using a hybrid functional. To reveal the surface effects, we examined three different possible facets of H-SiNW along the [001] direction with a diameter of similar to 2 nm. The energetics of doping and resulting electronic and magnetic properties are examined for all alternative configurations. We found that except Ti, the resulting systems have a magnetic ground state with a varying magnetic moment. Whereas H-SiNWs are initially nonmagnetic semiconductor, they generally become ferromagnetic metal upon TM doping. They can even exhibit half-metallic behavior for specific cases. Our results suggest that H-SiNWs functionalized by TM impurities form a new type of dilute magnetic semiconductor potentially attractive for new electronic and spintronic devices on the nanoscale.en_US
dc.description.provenanceMade available in DSpace on 2015-07-28T12:05:18Z (GMT). No. of bitstreams: 1 10.1021-jp303142u.pdf: 3128315 bytes, checksum: 666b48d52c20ef934cfcf9362adc60df (MD5)en
dc.identifier.doi10.1021/jp303142uen_US
dc.identifier.issn1932-7447
dc.identifier.urihttp://hdl.handle.net/11693/13229
dc.language.isoEnglishen_US
dc.publisherAmerican Chemical Societyen_US
dc.relation.isversionofhttp://dx.doi.org/10.1021/jp303142uen_US
dc.source.titleJournal of Physical Chemistry Cen_US
dc.titleHydrogen-saturated silicon nanowires heavily doped with interstitals and substitutional transition metalsen_US
dc.typeArticleen_US

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