Cl-intercalated graphene on SiC: Influence of van der Waals forces

Handle URI:
http://hdl.handle.net/10754/562602
Title:
Cl-intercalated graphene on SiC: Influence of van der Waals forces
Authors:
Cheng, Yingchun; Zhu, Zhiyong; Schwingenschlögl, Udo ( 0000-0003-4179-7231 )
Abstract:
The atomic and electronic structures of Cl-intercalated epitaxial graphene on SiC are studied by first-principles calculations. By increasing the Cl concentration, doping levels from n-type to slightly p-type are achieved on the SiC(0001) surface, while a wider range of doping levels is possible on the SiC(0001̄) surface. We find that the Cl atoms prefer bonding to the substrate rather than to the graphene. By varying the Cl concentration the doping level can be tailored. Consideration of van der Waals forces improves the distance between the graphene and the substrate as well as the binding energy, but it is not essential for the formation energy. For understanding the doping mechanism the introduction of non-local van der Waals contributions to the exchange correlation functional is shown to be essential. Copyright © EPLA, 2013.
KAUST Department:
Physical Sciences and Engineering (PSE) Division; Materials Science and Engineering Program; Core Labs; Computational Physics and Materials Science (CPMS)
Publisher:
European Physical Society
Journal:
EPL
Issue Date:
1-Jan-2013
DOI:
10.1209/0295-5075/101/27008
Type:
Article
ISSN:
02955075
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; Materials Science and Engineering Program; Computational Physics and Materials Science (CPMS)

Full metadata record

DC FieldValue Language
dc.contributor.authorCheng, Yingchunen
dc.contributor.authorZhu, Zhiyongen
dc.contributor.authorSchwingenschlögl, Udoen
dc.date.accessioned2015-08-03T10:58:01Zen
dc.date.available2015-08-03T10:58:01Zen
dc.date.issued2013-01-01en
dc.identifier.issn02955075en
dc.identifier.doi10.1209/0295-5075/101/27008en
dc.identifier.urihttp://hdl.handle.net/10754/562602en
dc.description.abstractThe atomic and electronic structures of Cl-intercalated epitaxial graphene on SiC are studied by first-principles calculations. By increasing the Cl concentration, doping levels from n-type to slightly p-type are achieved on the SiC(0001) surface, while a wider range of doping levels is possible on the SiC(0001̄) surface. We find that the Cl atoms prefer bonding to the substrate rather than to the graphene. By varying the Cl concentration the doping level can be tailored. Consideration of van der Waals forces improves the distance between the graphene and the substrate as well as the binding energy, but it is not essential for the formation energy. For understanding the doping mechanism the introduction of non-local van der Waals contributions to the exchange correlation functional is shown to be essential. Copyright © EPLA, 2013.en
dc.publisherEuropean Physical Societyen
dc.titleCl-intercalated graphene on SiC: Influence of van der Waals forcesen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentMaterials Science and Engineering Programen
dc.contributor.departmentCore Labsen
dc.contributor.departmentComputational Physics and Materials Science (CPMS)en
dc.identifier.journalEPLen
kaust.authorCheng, Yingchunen
kaust.authorZhu, Zhiyongen
kaust.authorSchwingenschlögl, Udoen
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