Hydrogen-saturated silicon nanowires heavily doped with interstitals and substitutional transition metals
buir.contributor.author | Çıracı, Salim | |
buir.contributor.author | Durgun, Engin | |
buir.contributor.orcid | Çıracı, Salim|0000-0001-8023-9860 | |
dc.citation.epage | 15722 | en_US |
dc.citation.issueNumber | 29 | en_US |
dc.citation.spage | 15713 | en_US |
dc.citation.volumeNumber | 116 | en_US |
dc.contributor.author | Durgun, Engin | en_US |
dc.contributor.author | Bilc, D. I. | en_US |
dc.contributor.author | Çıracı, Salim | en_US |
dc.contributor.author | Ghosez, P. | en_US |
dc.date.accessioned | 2015-07-28T12:05:18Z | |
dc.date.available | 2015-07-28T12:05:18Z | |
dc.date.issued | 2012 | en_US |
dc.department | Department of Physics | en_US |
dc.description.abstract | We 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.provenance | Made 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.doi | 10.1021/jp303142u | en_US |
dc.identifier.issn | 1932-7447 | |
dc.identifier.uri | http://hdl.handle.net/11693/13229 | |
dc.language.iso | English | en_US |
dc.publisher | American Chemical Society | en_US |
dc.relation.isversionof | http://dx.doi.org/10.1021/jp303142u | en_US |
dc.source.title | Journal of Physical Chemistry C | en_US |
dc.title | Hydrogen-saturated silicon nanowires heavily doped with interstitals and substitutional transition metals | en_US |
dc.type | Article | en_US |
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