Mechanism of Si intercalation in defective graphene on SiC

Handle URI:
http://hdl.handle.net/10754/315756
Title:
Mechanism of Si intercalation in defective graphene on SiC
Authors:
Kaloni, Thaneshwor P.; Cheng, Yingchun; Schwingenschlögl, Udo ( 0000-0003-4179-7231 ) ; Upadhyay Kahaly, M.
Abstract:
Previously reported experimental findings on Si-intercalated graphene on SiC(0001) seem to indicate the possibility of an intercalation process based on the migration of the intercalant through atomic defects in the graphene sheet. We employ density functional theory to show that such a process is in fact feasible and obtain insight into its details. By means of total energy and nudged elastic band calculations we are able to establish the mechanism on an atomic level and to determine the driving forces involved in the different steps of the intercalation process through atomic defects.
KAUST Department:
Physical Sciences and Engineering (PSE) Division; Computational Physics and Materials Science (CPMS)
Citation:
Kaloni TP, Kahaly MU, Cheng YC, Schwingenschlögl U (2012) Mechanism of Si intercalation in defective graphene on SiC. J Mater Chem 22: 23340. doi:10.1039/c2jm35127g.
Publisher:
Royal Society of Chemistry (RSC)
Journal:
Journal of Materials Chemistry
Issue Date:
1-Oct-2012
DOI:
10.1039/c2jm35127g
Type:
Article
ISSN:
0959-9428; 1364-5501
Additional Links:
http://xlink.rsc.org/?DOI=c2jm35127g
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; Computational Physics and Materials Science (CPMS)

Full metadata record

DC FieldValue Language
dc.contributor.authorKaloni, Thaneshwor P.en
dc.contributor.authorCheng, Yingchunen
dc.contributor.authorSchwingenschlögl, Udoen
dc.contributor.authorUpadhyay Kahaly, M.en
dc.date.accessioned2014-04-13T12:46:39Z-
dc.date.available2014-04-13T12:46:39Z-
dc.date.issued2012-10-01en
dc.identifier.citationKaloni TP, Kahaly MU, Cheng YC, Schwingenschlögl U (2012) Mechanism of Si intercalation in defective graphene on SiC. J Mater Chem 22: 23340. doi:10.1039/c2jm35127g.en
dc.identifier.issn0959-9428en
dc.identifier.issn1364-5501en
dc.identifier.doi10.1039/c2jm35127gen
dc.identifier.urihttp://hdl.handle.net/10754/315756en
dc.description.abstractPreviously reported experimental findings on Si-intercalated graphene on SiC(0001) seem to indicate the possibility of an intercalation process based on the migration of the intercalant through atomic defects in the graphene sheet. We employ density functional theory to show that such a process is in fact feasible and obtain insight into its details. By means of total energy and nudged elastic band calculations we are able to establish the mechanism on an atomic level and to determine the driving forces involved in the different steps of the intercalation process through atomic defects.en
dc.language.isoenen
dc.publisherRoyal Society of Chemistry (RSC)en
dc.relation.urlhttp://xlink.rsc.org/?DOI=c2jm35127gen
dc.rightsArchived with thanks to Journal of Materials Chemistryen
dc.titleMechanism of Si intercalation in defective graphene on SiCen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentComputational Physics and Materials Science (CPMS)en
dc.identifier.journalJournal of Materials Chemistryen
dc.eprint.versionPublisher's Version/PDFen
dc.contributor.institutionDepartment of Physics, South China University of Technology, Guangzhou 510640, Chinaen
dc.contributor.institutionDepartment of Physics and Electronic Sciences, Hunan University of Arts and Science, Changde 415000, Chinaen
dc.contributor.affiliationKing Abdullah University of Science and Technology (KAUST)en
kaust.authorKaloni, Thaneshwor P.en
kaust.authorKahaly, M. Upadhyayen
kaust.authorCheng, Yingchunen
kaust.authorSchwingenschlögl, Udoen
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