Electronic transport through ordered and disordered graphene grain boundaries

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1、CARBON64(2013)101–110Availableatwww.sciencedirect.comScienceDirectjournalhomepage:www.elsevier.com/locate/carbonElectronictransportthroughorderedanddisorderedgraphenegrainboundariesa,d,*a,dbbPe´terVancso´,Ge´zaI.Ma´rk,PhilippeLambin,AlexandreMayer,c,dc,da,dYong-SungKim,ChanyongHwang,La

2、´szlo´P.Biro´aInstituteofTechnicalPhysicsandMaterialsScience,CentreforNaturalSciences,P.O.Box49,H-1525Budapest,HungarybPhysicsDepartment,UniversityofNamur(FUNDP),61RuedeBruxelles,B-5000Namur,BelgiumcCenterforNano-characterization,DivisionofIndustrialMetrology,KoreaResearchInstituteofSt

3、andardsandScience,Yuseong,Daejeon305-340,RepublicofKoreadKorean-HungarianJointLaboratoryforNanosciences,P.O.Box49,H-1525Budapest,HungaryARTICLEINFOABSTRACTArticlehistory:Theevolutionofelectronicwavepackets(WPs)throughgrainboundaries(GBs)ofvariousReceived12March2013structuresingraphenew

4、asinvestigatedbythenumericalsolutionofthetime-dependentAccepted13July2013Schro¨dingerequation.WPswereinjectedfromasimulatedSTMtipplacedaboveoneofAvailableonline19July2013thegrains.ElectronicstructureoftheGBswascalculatedbyab-initioandtight-bindingmethods.Twomainfactorsgoverningtheenerg

5、ydependenceofthetransporthavebeenidentified:themisorientationangleofthetwoadjacentgraphenegrainsandtheatomicstructureoftheGB.IncaseofanorderedGBmadeofaperiodicrepetitionofpentagonheptagonpairs,itwasfoundthatthetransportathighandlowenergiesismainlydeterminedbythemisorientationangle,butt

6、hetransportaroundtheFermienergyiscorrelatedwiththeelectronicstructureoftheGB.Aparticularlinedefectwithzeromis-orientationangleLahirietal.,behavesasametallicnanowireandshowselectronholeasymmetryforhotelectronsorholes.TogeneratedisorderedGBs,foundexperimentallyinCVDgraphenesamples,aMonte

7、-Carlo-likeprocedurehasbeendeveloped.ResultsshowareducedtransportforthedisorderedGBs,primarilyattributedtoelectroniclocalizedstatescausedbyCatomswithonlytwocovalentbonds.Ó2013ElsevierLtd.Allrightsreserved.1.Introductionthemostpromisingwaystoproducegraphenesheetsatthescaleandqualityre