Interaction of Monovacancies in Graphene

Handle URI:
http://hdl.handle.net/10754/623854
Title:
Interaction of Monovacancies in Graphene
Authors:
Shi, Zhiming; Schwingenschlögl, Udo ( 0000-0003-4179-7231 )
Abstract:
We analyze the structural and electronic properties of graphene with high density monovacancies by first-principles and cluster expansion calculations in order to establish fundamental insights into the interaction between monovacancies in such conditions. The highest possible defect density is observed to exceed 7.1 atom% and, on the other hand, is bounded by 12.5 atom%. We demonstrate that the structural stability is controlled by the density of dangling bonds within a structure, for which we apply density functional tight bonding molecular dynamics calculations. Cluster expansion calculations are employed to determine the ground state structures as a function of the defect density. We observe a tendency of the monovacancies to form lines. Band structures and densities of states are calculated to evaluate the electronic properties. We find that the band dispersions around the Fermi energy are enhanced for increasing defect density, which indicates that the carrier mobility can be well controlled by means of this parameter.
KAUST Department:
Physical Sciences and Engineering (PSE) Division
Citation:
Shi Z, Schwingenschlögl U (2017) Interaction of Monovacancies in Graphene. The Journal of Physical Chemistry C 121: 2459–2465. Available: http://dx.doi.org/10.1021/acs.jpcc.6b10910.
Publisher:
American Chemical Society (ACS)
Journal:
The Journal of Physical Chemistry C
Issue Date:
24-Jan-2017
DOI:
10.1021/acs.jpcc.6b10910
Type:
Article
ISSN:
1932-7447; 1932-7455
Sponsors:
The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST). For computer time, this research used the resources of the Supercomputing Laboratory at KAUST. This publication was made possible by a National Priorities Research Program grant (NPRP 7-665-1-125) from the Qatar National Research Fund (a member of The Qatar Foundation). The statements made herein are solely the responsibility of the authors.
Additional Links:
http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.6b10910
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division

Full metadata record

DC FieldValue Language
dc.contributor.authorShi, Zhimingen
dc.contributor.authorSchwingenschlögl, Udoen
dc.date.accessioned2017-05-31T11:23:09Z-
dc.date.available2017-05-31T11:23:09Z-
dc.date.issued2017-01-24en
dc.identifier.citationShi Z, Schwingenschlögl U (2017) Interaction of Monovacancies in Graphene. The Journal of Physical Chemistry C 121: 2459–2465. Available: http://dx.doi.org/10.1021/acs.jpcc.6b10910.en
dc.identifier.issn1932-7447en
dc.identifier.issn1932-7455en
dc.identifier.doi10.1021/acs.jpcc.6b10910en
dc.identifier.urihttp://hdl.handle.net/10754/623854-
dc.description.abstractWe analyze the structural and electronic properties of graphene with high density monovacancies by first-principles and cluster expansion calculations in order to establish fundamental insights into the interaction between monovacancies in such conditions. The highest possible defect density is observed to exceed 7.1 atom% and, on the other hand, is bounded by 12.5 atom%. We demonstrate that the structural stability is controlled by the density of dangling bonds within a structure, for which we apply density functional tight bonding molecular dynamics calculations. Cluster expansion calculations are employed to determine the ground state structures as a function of the defect density. We observe a tendency of the monovacancies to form lines. Band structures and densities of states are calculated to evaluate the electronic properties. We find that the band dispersions around the Fermi energy are enhanced for increasing defect density, which indicates that the carrier mobility can be well controlled by means of this parameter.en
dc.description.sponsorshipThe research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST). For computer time, this research used the resources of the Supercomputing Laboratory at KAUST. This publication was made possible by a National Priorities Research Program grant (NPRP 7-665-1-125) from the Qatar National Research Fund (a member of The Qatar Foundation). The statements made herein are solely the responsibility of the authors.en
dc.publisherAmerican Chemical Society (ACS)en
dc.relation.urlhttp://pubs.acs.org/doi/abs/10.1021/acs.jpcc.6b10910en
dc.titleInteraction of Monovacancies in Grapheneen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.identifier.journalThe Journal of Physical Chemistry Cen
kaust.authorShi, Zhimingen
kaust.authorSchwingenschlögl, Udoen
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