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graphenezgnrs金属平面结的电子输运性质-electronic transport properties of graphene metal planar junctions.docx

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graphenezgnrs金属平面结的电子输运性质-electronic transport properties of graphene metal planar junctions

AbstractGrapheneandgraphenenanoribbons(GNRs)havegreatpotentialapplicationsinthefieldofnanoelectronicsduetotheexcellentelectronicproperties.Inthispaper,westudytheelectronictransportpropertiesofgraphene/metalandZGNRs/NiplanarjunctionbyusingthedensityfunctionaltheoryincombinationwithnonequilibriumGreen’sfunction,themainworksasfollows:Wehavestudiedtheelectronictransportpropertiesofgraphene/Ni(111)planarjunction.WhengrapheneadsorbsontheNi(111)surface,therearetwomoststablesymmetricconfigurations,namelybridge-topandtop-fcc.Wefindthatthetransmissionofthegraphene/NisystempresentsspinpolarizationduetothestronginteractionbetweengrapheneandtheNisubstrate.Byanalyzingtheworkfunctiondifferenceandthedensityofstatesoftheleftandrightelectrodesontwo-probedevice,wefindthatthetransportpropertiesofthedevicedependontheelectronicstatesofcarbonatomsontheplanarjunctionaroundFermilevel.ThespinsplittingoccursonthetransmissionvalleyvaluebelowtheFermilevel,whichismostlyinducedbythespinsplittingoftheelectronicstatesofgrapheneonthescattingregionandrightelectrodewhenthepresentoftheinteractionbetweengrapheneandtheedgeoftheNielectrode.Moreover,forthebridge-topadsorptionstructure,thereisarelativelargerfluctuationCoulombpotentialatthecontactareaofthetwo-probesystem,whichisthemainreasonforthepresentofthesmalltransmissiongap.Wehavestudiedtheinfluenceofmetalsubstrateontheelectronictransportpropertiesofthetwo-probedevicebythephysicalabsorptionofgrapheneonthedifferentsubstratesofAu,Ag,AlandCu.Twotransmissionminima(tm)appearinthetransmissionspectraforallfourtypesofmetalplanarjunctions.Thetransmissionminimaofthedevices,especiallyasymmetricdifferentialconductanceunderoppositebias,aredeterminedbynotonlythemismatchoftheworkfunctionbetweenclampedandfreestandingregionbutalsotheelectrostaticpotentialaroundthejunction.WehavestudiedthemoststableadsorptionstructuresofZGNRswithdifferentsymmetriesontheNi(111)substrateandtheelectronictransportpropertiesofZGNRs/Niplanarjunction.OwingtotheedgestateofZGNRs,therearestrongcou