First Principle DFT Study of Electric Field Effects on the Characteristics of Bilayer Graphene.
First principle density functional theory methods, local density and Perdew-Burke-Ernzerhof generalized gradient approximations with Goedecker pseudopotential (LDA-G & PBE-G), are used to study the electric field effects on the binding energy and atomic charges of bilayer graphene (BLG) at the Γ poi...
| Published in: | Zeitschrift für Naturforschung Section A: A Journal of Physical Sciences Vol. 72; no. 1; pp. 1 - 8 |
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| Main Authors: | , |
| Format: | Article |
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De Gruyter
Jan2017
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| Subjects: | |
| Online Access: | View this record in EBSCOhost |
| fields | @attributes: recordID: 1 pdfLink: plink: https://search.ebscohost.com/login.aspx?direct=true&db=hlh&AN=120509208&site=ehost-live header: @attributes: shortDbName: hlh uiTerm: 120509208 longDbName: Humanities International Complete uiTag: AN controlInfo: bkinfo: jinfo: jid: 09320784 FL07 jtl: Zeitschrift für Naturforschung Section A: A Journal of Physical Sciences issn: 09320784 maglogo: N pubinfo: dt: Jan2017 vid: 72 iid: 1 pid: 1734 pub: De Gruyter artinfo: ui: 120509208 10.1515/zna-2016-0231 ppf: 1 ppct: 7 formats: tig: atl: First Principle DFT Study of Electric Field Effects on the Characteristics of Bilayer Graphene. aug: au: Sabzyan, Hassan Sadeghpour, Narges affil: Department of Chemistry, University of Isfahan, Isfahan 81746-73441, Islamic Republic of Iran, Tel.: +98-31-37934916, Fax: +98-31-36689732 Department of Chemistry, University of Isfahan, Isfahan 81746-73441, Islamic Republic of Iran su: Graphene Electric field effects Density functional theory Pseudopotential method Binding energy Brillouin zones Charge transfer Charge density waves sug: subj: Graphene Electric field effects Density functional theory Pseudopotential method Binding energy Brillouin zones Charge transfer Charge density waves keyword: Bilayer Graphene (BLG) Charge Separation DFT Electric Field Unit Cell ab: First principle density functional theory methods, local density and Perdew-Burke-Ernzerhof generalized gradient approximations with Goedecker pseudopotential (LDA-G & PBE-G), are used to study the electric field effects on the binding energy and atomic charges of bilayer graphene (BLG) at the Γ point of the Brillouin zone based on two types of unit cells (α and β) containing n=8-32 carbon atoms. Results show that application of electric fields of 4-24 V/nm strengths reduces the binding energies and induces charge transfer between the two layers. The transferred charge increases almost linearly with the strength of the electric field for all sizes of the two types of unit cells. Furthermore, the charge transfer calculated with the α-type unit cells is more sensitive to the electric field strength. The calculated field-dependent contour plots of the differential charge densities of the two layers show details of charge density redistribution under the influence of the electric field. pubtype: Academic Journal doctype: Article src: R language: English refInfo: copyright: @attributes: flag: Y dt: @attributes: year: 2017 holdings: @attributes: islocal: N |
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