Current-induced changes of migration energy barriers in graphene and carbon nanotubes

Handle URI:
http://hdl.handle.net/10754/621536
Title:
Current-induced changes of migration energy barriers in graphene and carbon nanotubes
Authors:
Obodo, Tobechukwu Joshua ( 0000-0003-1511-0918 ) ; Rungger, I.; Sanvito, S.; Schwingenschlögl, Udo ( 0000-0003-4179-7231 )
Abstract:
An electron current can move atoms in a nanoscale device with important consequences for the device operation and breakdown. We perform first principles calculations aimed at evaluating the possibility of changing the energy barriers for atom migration in carbon-based systems. In particular, we consider the migration of adatoms and defects in graphene and carbon nanotubes. Although the current-induced forces are large for both the systems, in graphene the force component along the migration path is small and therefore the barrier height is little affected by the current flow. In contrast, the same barrier is significantly reduced in carbon nanotubes as the current increases. Our work also provides a real-system numerical demonstration that current-induced forces within density functional theory are non-conservative. © 2016 The Royal Society of Chemistry.
KAUST Department:
Physical Sciences and Engineering (PSE) Division
Citation:
Obodo JT, Rungger I, Sanvito S, Schwingenschlögl U (2016) Current-induced changes of migration energy barriers in graphene and carbon nanotubes. Nanoscale 8: 10310–10315. Available: http://dx.doi.org/10.1039/c6nr00534a.
Publisher:
Royal Society of Chemistry (RSC)
Journal:
Nanoscale
Issue Date:
29-Apr-2016
DOI:
10.1039/c6nr00534a
Type:
Article
ISSN:
2040-3364; 2040-3372
Sponsors:
This work is supported by the King Abdullah University of Science and Technology (KAUST) within the ACRAB project. Computational resources were provided by KAUST HPC and by the Trinity Centre for High Performance Computing.
Additional Links:
http://pubs.rsc.org/en/content/articlehtml/2016/nr/c6nr00534a
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division

Full metadata record

DC FieldValue Language
dc.contributor.authorObodo, Tobechukwu Joshuaen
dc.contributor.authorRungger, I.en
dc.contributor.authorSanvito, S.en
dc.contributor.authorSchwingenschlögl, Udoen
dc.date.accessioned2016-11-03T08:31:39Z-
dc.date.available2016-11-03T08:31:39Z-
dc.date.issued2016-04-29en
dc.identifier.citationObodo JT, Rungger I, Sanvito S, Schwingenschlögl U (2016) Current-induced changes of migration energy barriers in graphene and carbon nanotubes. Nanoscale 8: 10310–10315. Available: http://dx.doi.org/10.1039/c6nr00534a.en
dc.identifier.issn2040-3364en
dc.identifier.issn2040-3372en
dc.identifier.doi10.1039/c6nr00534aen
dc.identifier.urihttp://hdl.handle.net/10754/621536-
dc.description.abstractAn electron current can move atoms in a nanoscale device with important consequences for the device operation and breakdown. We perform first principles calculations aimed at evaluating the possibility of changing the energy barriers for atom migration in carbon-based systems. In particular, we consider the migration of adatoms and defects in graphene and carbon nanotubes. Although the current-induced forces are large for both the systems, in graphene the force component along the migration path is small and therefore the barrier height is little affected by the current flow. In contrast, the same barrier is significantly reduced in carbon nanotubes as the current increases. Our work also provides a real-system numerical demonstration that current-induced forces within density functional theory are non-conservative. © 2016 The Royal Society of Chemistry.en
dc.description.sponsorshipThis work is supported by the King Abdullah University of Science and Technology (KAUST) within the ACRAB project. Computational resources were provided by KAUST HPC and by the Trinity Centre for High Performance Computing.en
dc.publisherRoyal Society of Chemistry (RSC)en
dc.relation.urlhttp://pubs.rsc.org/en/content/articlehtml/2016/nr/c6nr00534aen
dc.titleCurrent-induced changes of migration energy barriers in graphene and carbon nanotubesen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.identifier.journalNanoscaleen
dc.contributor.institutionSchool of Physics, AMBER and CRANN Institute, Trinity College, Dublin 2, Irelanden
dc.contributor.institutionNational Physical Laboratory, Hampton Road, United Kingdomen
kaust.authorObodo, Tobechukwu Joshuaen
kaust.authorSchwingenschlögl, Udoen
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