Carbon related defects in irradiated silicon revisited

Handle URI:
http://hdl.handle.net/10754/334541
Title:
Carbon related defects in irradiated silicon revisited
Authors:
Wang, H.; Chroneos, A.; Londos, C.A.; Sgourou, E.N.; Schwingenschlögl, Udo ( 0000-0003-4179-7231 )
Abstract:
Electronic structure calculations employing hybrid functionals are used to gain insight into the interaction of carbon (C) atoms, oxygen (O) interstitials, and self-interstitials in silicon (Si). We calculate the formation energies of the C related defects Ci (SiI), Ci O i, Ci Cs, and Ci Oi (SiI) with respect to the Fermi energy for all possible charge states. The Ci (SiL) 2+ state dominates in almost the whole Fermi energy range. The unpaired electron in the Ci O i + state is mainly localized on the C interstitial so that spin polarization is able to lower the total energy. The three known atomic configurations of the Ci Cs pair are reproduced and it is demonstrated that hybrid functionals yield an improved energetic order for both the A and B-types as compared to previous theoretical studies. Different structures of the Ci Oi (SiL) cluster result for positive charge states in dramatically distinct electronic states around the Fermi energy and formation energies.
KAUST Department:
Physical Sciences and Engineering (PSE) Division
Citation:
Wang H, Chroneos A, Londos CA, Sgourou EN, Schwingenschlögl U (2014) Carbon related defects in irradiated silicon revisited. Sci Rep 4. doi:10.1038/srep04909.
Publisher:
Nature Publishing Group
Journal:
Scientific Reports
Issue Date:
9-May-2014
DOI:
10.1038/srep04909
Type:
Article
ISSN:
20452322
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division

Full metadata record

DC FieldValue Language
dc.contributor.authorWang, H.en
dc.contributor.authorChroneos, A.en
dc.contributor.authorLondos, C.A.en
dc.contributor.authorSgourou, E.N.en
dc.contributor.authorSchwingenschlögl, Udoen
dc.date.accessioned2014-11-11T14:29:01Zen
dc.date.available2014-11-11T14:29:01Zen
dc.date.issued2014-05-09en
dc.identifier.citationWang H, Chroneos A, Londos CA, Sgourou EN, Schwingenschlögl U (2014) Carbon related defects in irradiated silicon revisited. Sci Rep 4. doi:10.1038/srep04909.en
dc.identifier.issn20452322en
dc.identifier.doi10.1038/srep04909en
dc.identifier.urihttp://hdl.handle.net/10754/334541en
dc.description.abstractElectronic structure calculations employing hybrid functionals are used to gain insight into the interaction of carbon (C) atoms, oxygen (O) interstitials, and self-interstitials in silicon (Si). We calculate the formation energies of the C related defects Ci (SiI), Ci O i, Ci Cs, and Ci Oi (SiI) with respect to the Fermi energy for all possible charge states. The Ci (SiL) 2+ state dominates in almost the whole Fermi energy range. The unpaired electron in the Ci O i + state is mainly localized on the C interstitial so that spin polarization is able to lower the total energy. The three known atomic configurations of the Ci Cs pair are reproduced and it is demonstrated that hybrid functionals yield an improved energetic order for both the A and B-types as compared to previous theoretical studies. Different structures of the Ci Oi (SiL) cluster result for positive charge states in dramatically distinct electronic states around the Fermi energy and formation energies.en
dc.language.isoenen
dc.publisherNature Publishing Groupen
dc.rightshttp://creativecommons.org/licenses/by-nc-nd/3.0/en
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/3.0/en
dc.titleCarbon related defects in irradiated silicon revisiteden
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.identifier.journalScientific Reportsen
dc.eprint.versionPublisher's Version/PDFen
dc.contributor.institutionEngineering and Innovation, Open University, Milton Keynes MK7 6AA, United Kingdomen
dc.contributor.institutionDepartment of Materials, Imperial College, LondonSW72AZ, United Kingdomen
dc.contributor.institutionUniversity of Athens, Solid State Physics Section, Panepistimiopolis Zografos, Athens 157 84, Greeceen
dc.contributor.affiliationKing Abdullah University of Science and Technology (KAUST)en
kaust.authorWang, Haoen
kaust.authorSchwingenschlögl, Udoen
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