石墨烯和硅烯等二维纳米材料表界面的理论分析-theoretical analysis of surface interfaces of graphene and silicon - ene and other two-dimensional nanomaterials.docxVIP

石墨烯和硅烯等二维纳米材料表界面的理论研究英文摘要InterfacialStudyofTwo-dimensionalGrapheneandSiliceneNano-materialfromFirst-PrincipleCalculationsAbstractInOctober2004,KonstantinNovoselov,AndreGeimandco-workersattheUniversityofManchesterusedasimplemechanicalexfoliationtechniquetoobtainfreestandingsinglelayergraphene.Becauseofitsuniqueelectricalstructureandoutstandingelectricalproperties,itquicklybecamethenew-starinthefieldofmaterialsscienceinrecentyears.However,atDiracpointtheconductionandvalencebandsofgraphenemeetinasinglepointattheFermilevel.Itmeansthatgraphenecanberegardedasasemi-metallicwithzerobandgap,whichmakesitimpossibletoturntheconductionoffbelowacertainlimit.Inthiswork,weemploydensityfunctionaltheory(DFT)tosolvethisproblem..Firstly,employingfirst-principlescalculationswestudybothmonolayerandbilayergrapheneadsorbedoncleanandhydrogen(H)-passivatedSi(111)/Si(100)surfaces.WefindthatSi(111)/Hor(100)/Hsurfacedoesnotinfluencetheelectronicandopticalpropertiesofgraphene,however,theinteractionsbetweenthecleanSi(111)/Si(100)substrateandgraphenechangetheelectronicandopticalpropertiesofgrapheneobviously.TheresultinginequivalenceofthetwocarbonsitesleadstotheopeningofgapsattheDiracpoints.Forbilayergraphene,theuppergraphenelayerkeepsthe―perfect‖plainstructureandtheuniquephysicalpropertiesofgraphene.TheinnercarbonlayergrownabovethecleanSisubstratehasnographiticelectronicpropertiesandactsasabufferlayer(BL)betweenthesubstrateandsubsequentgraphenelayers.Thesefindingsmaypaveapathtowardgraphene-baseddevicesbyintegratingtheemergingnanoscalegraphenesystemswithexistingSitechnologyandprovideausefulguidefortheconstructionofgraphene-baseddevicesonSisubstrates.英文摘要石墨烯和硅烯等二维纳米材料表界面的理论研究Secondly,stimulatedbythegrapheneboom,itsanalogue-siliconmonolayer(ML)withhoneycombgeometry,namely,silicenehasgeneratedinterestonlyrecently.First-principlescalculationsbasedonthedensityfunctionaltheorysupplementedwithanempiricalvanderWaalsinteractionareusedtoinvestigatethestructuresandstabilitiesofmonolayergrapheneadsorptiononNi(