Tuning the magnetic behavior and transport property of graphene by introducing dopant and defect：A first-principles study

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1、ComputationalandTheoreticalChemistry972(2011)63–67ContentslistsavailableatScienceDirectComputationalandTheoreticalChemistryjournalhomepage:www.elsevier.com/locate/comptcTuningthemagneticbehaviorandtransportpropertyofgraphenebyintroducingdopantanddefect:Afirst-

2、principlesstudya,b,⇑a,ba,ba,bacYong-HuiZhang,Li-JuanYue,Li-FengHan,Jun-LiChen,Shao-MingFang,Dian-ZengJia,a,b,⇑FengLiaCollegeofMaterialsandChemicalEngineering,ZhengzhouUniversityofLightIndustry,Zhengzhou450002,Henan,PRChinabStateLaboratoryofSurface&InterfaceSc

3、ience(SLSIST),Zhengzhou450002,Henan,PRChinacCollegeofChemistryandChemicalEngineering,XinjiangUniversity,Urumqi,830046Xinjiang,PRChinaarticleinfoabstractArticlehistory:UsingdensityfunctionaltheoryandnonequilibriumGreen’sfunction(NEGF)formalism,wehavetheoret-Re

4、ceived28February2011icallyinvestigatedthemagneticandtransportpropertyofgraphenebyintroducingdopantanddefect.Receivedinrevisedform17June2011Whilethequasi-linearenergydispersionneartheDiracpointremainsandnomagneticpropertyappears,Accepted17June2011grapheneofp-t

5、ypedopingandn-typedopingcanbeinducedthroughdopingwithBandNatoms,respec-Availableonline29June2011tively.Itdemonstratesthatvacancyormetaldopingcaninducespontaneousmagnetization.ThecurrentversusvoltagesimulationrevealsdevicebasedontheN-dopedgraphenecouldhavemuch

6、highercon-Keywords:ductancethanthatusingpristineorB-dopedgraphene.GrapheneÓ2011ElsevierB.V.Allrightsreserved.ElectronicstructureTransportMagneticproperty1.Introductionetal.[16]treatedtheadsorptionofSiandGe,GroupIVelementslikeC,ongrapheneatdifferentlevelofcove

7、rageandexaminedGraphene,asingleatomiclayerofgraphiteandtwo-dimen-theelectronicandmagneticpropertiesofthematerials.Solangesional(2D)nanomaterial,hasattractedenormousattentionsinceB.Fagan’sgroup[17]alsopresentedFeandTiadsorbedongraph-itsdiscoveryin2004[1].Asane

8、wmemberofcarbon-basedenesurfaceinatomic,wiresanddecoratingconfigurations,which2materials,honeycombstructureofgraphenewithsp-bondingcanchangesignificantlytheelectronicstructuresofgraphene.an