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1、SignificantinterplayeffectofsilicondopantsonelectronicpropertiesingrapheneWeiXiaolin,Xiaohuaping,Zhongjianxin*51015202530(XiangtanUniversity,DepartmentofPhysics)Abstract:Usingfirst-principlescalculations,wehavesystematicallystudiedtheeffectsoftheinterpla
2、ybetweenSidopantsingraphene.FourstableSi-pairdopingconfigurationshavebeenpredictedandinvestigated.ItisshownthattheSidopantstendtoagglomerateingraphene.Inparticular,thebandstructurescanberemarkablymodulatedbythedopingsitesofSiatomsingraphene.Withthechangeof
3、theSi-Sidistance,theelectronicstructurescanbewidelytunedtoexhibitisotropic,direction-dependent,andsemiconductingproperties.Basedonthisuniqueinterplayeffect,werevealtwoorderedC-Sialloys,CSiandC3Si.ItisfoundthatCSihasanindirectbandgapof2.5eVwhileC3Sistillret
4、ainstheDiracfeatures.Ourresultssuggestthatmoreremarkableelectronicpropertiesofgraphenecanbeobtainedbycontrollabletuningofthemulti-dopingofSiingraphene.Keywords:firstprinciples;Sidopants;graphene;electronicproperties0IntroductionDuetothelineardispersionrela
5、tionobeyedbytheelectronsingraphene,thisspecialmaterialhasbeenendowedthemostimportantroleinnextgenerationdevice.1Thechargecarriersbehavelikemasslessrelativisticparticles.However,thelackofbandgaprenderstheconstructionofgraphene-baseddevicesdifficult.Numerous
6、effortshavebeendevotedtomodulatingtheelectronicpropertiesofgraphene2-5.Especially,thedopingwithheteroatomsisaveryefficientwaytotailorthepropertiesofgraphene6-13.Theatomssubstitutionallydopedingraphenewillleadtoadisruptionoftheidealsp2hybridizationofcarbona
7、ndhencehavesignificantinfluenceongraphene.Inparticular,siliconatoms,whicharefrequentlyintroducedintographeneasheteroatoms,canimproveandtunethepropertiesofgraphene8.Forgraphenepreparedbychemicalvapordeposition,Siisoneofthemostcommonimpurities14.Duetotheexis
8、tenceofSisources,suchastheSiwafersubstrate,Siimpuritiesareeasilyintroducedduringthegrowthprocessathightemperatures.Inaddition,silicene,atwo-dimensional(2D)honeycombarrangementofsiliconatoms,hasbeensuccessfull
