First-principles study of the electrical and lattice thermal transport in monolayer and bilayer graphene

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1、PHYSICALREVIEWB95,085435(2017)First-principlesstudyoftheelectricalandlatticethermaltransportinmonolayerandbilayergrapheneRansellDSouza*andSugataMukherjee?DepartmentofCondensedMatterPhysics&MaterialsScience,S.N.BoseNationalCentreforBasicSciences,BlockJD,SectorIII,SaltLake,Kolkata700098,I

2、ndia(Received18August2016;revisedmanuscriptreceived23January2017;published27February2017)Wereportthetransportpropertiesofmonolayerandbilayergraphenefrom?rst-principlescalculationsandBoltzmanntransporttheory(BTE).OurresistivitystudiesonmonolayergrapheneshowBloch-Gruneisen¨behaviorinacert

3、ainrangeofchemicalpotentials.Bysubstitutingboronnitrideinplaceofacarbondimerofgraphene,wepredictatwofoldincreaseintheSeebeckcoef?cient.AsimilarincreaseintheSeebeckcoef?cientforbilayergrapheneunderthein?uenceofasmallelectric?eld～0.3eVhasbeenobservedinourcalculations.Graphenewithimpuritie

4、sshowsasystematicdecreaseofelectricalconductivityandmobility.WehavealsocalculatedthelatticethermalconductivitiesofmonolayergrapheneandbilayergrapheneusingphononBTEwhichshowexcellentagreementwithexperimentaldataavailableinthetemperaturerange300700K.DOI:10.1103/PhysRevB.95.085435I.INTRODU

5、CTIONSeebeckcoef?cientandNernstsignalongrapheneinamagnetic?eldwasstudiedbyOngetal.[6].QuantitiescloselyTransportpropertiesinmonolayergraphene(MLG)andrelatedtoσaremobility(μFE)andresistivity(ρ).Sincea?eldbilayergraphene(BLG)havedrawnagreatdealoftheoreticaleffecttransistorcanmeasurethemob

6、ility,weuseμFEtode?neandexperimentalattentioninrecentyearsduetointerestinmobilitysoastonotconfuseitwithchemicalpotential(μ).bothfundamentalphysicsandpotentialelectronicapplica-2ValuesofμFEashighas20000cm/Vshavebeenreportedtions.AninterestingtransportpropertyisthethermoelectricforMLGatlo

7、wtemperaturesT[711].Itiswellknowneffect(TE)inwhichatemperaturedifferenceTacrossathattheresistivityρstronglydependsontheelectron-phononconductorcreatesanelectricpotentialV=STwhereSis(e-ph)scatteringinthematerialandvarieslinearlywiththethermoelectricpower,alsocalledSeebeckcoef