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dc.contributor.authorCheng, Yingchun
dc.contributor.authorZhu, Zhiyong
dc.contributor.authorSchwingenschlögl, Udo
dc.date.accessioned2015-08-03T10:58:01Z
dc.date.available2015-08-03T10:58:01Z
dc.date.issued2013-02-05
dc.identifier.citationCheng, Y. C., Zhu, Z. Y., & Schwingenschlögl, U. (2013). Cl-intercalated graphene on SiC: Influence of van der Waals forces. EPL (Europhysics Letters), 101(2), 27008. doi:10.1209/0295-5075/101/27008
dc.identifier.issn02955075
dc.identifier.doi10.1209/0295-5075/101/27008
dc.identifier.urihttp://hdl.handle.net/10754/562602
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.
dc.publisherIOP Publishing
dc.titleCl-intercalated graphene on SiC: Influence of van der Waals forces
dc.typeArticle
dc.contributor.departmentComputational Physics and Materials Science (CPMS)
dc.contributor.departmentCore Labs
dc.contributor.departmentKAUST Supercomputing Laboratory (KSL)
dc.contributor.departmentMaterial Science and Engineering Program
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.contributor.departmentSupercomputing, Computational Scientists
dc.identifier.journalEPL (Europhysics Letters)
kaust.personCheng, Yingchun
kaust.personZhu, Zhiyong
kaust.personSchwingenschlögl, Udo
dc.date.published-online2013-02-05
dc.date.published-print2013-01-01


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