First-principles study on the electronic and transport properties of periodically nitrogen-doped graphene and carbon nanotube superlattices

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1、First-principlesstudyontheelectronicandtransportpropertiesofperiodicallynitrogen-dopedgrapheneandcarbonnanotubesuperlatticesFumingXu,1ZhizhouYu,2,3,∗ZhiruiGong,1andHaoJin11CollegeofPhysicsandEnergy,ShenzhenUniversity,Shenzhen518060,China2SchoolofPhysicsa

2、ndTechnology,NanjingNormalUniversity,Nanjing210023,China3DepartmentofPhysicsandtheCenterofTheoreticalandComputationalPhysics,TheUniversityofHongKong,HongKong,China√√Promptedbyrecentreportson3×3graphenesuperlatticeswithintrinsicinter-valleyinterac-tions,w

3、eperformfirst-principlescalculationstoinvestigatetheelectronicpropertiesofperiodicallynitrogen-dopedgrapheneandcarbonnanotubenanostructures.Inthesestructures,nitrogenatomssubstituteone-sixthofthecarbonatomsinthepristinehex√√agonallatticeswithexactperiodic

4、ityto√formperfect√3×3superlatticesofgrapheneandcarbonnanotubes.Multiplenanostructuresof3×3grapheneribbonsandcarbonnanotubesareexplored,andal√√lconfigurationsshownonmag-neticandmetallicbehaviors.Thetransportpropertiesof3×3grapheneandcarbonnanotubesuperlatt

5、icesarecalculatedutilizingthenon-equilibriumGreen’sfunctionformalismcombinedwith√√densityfunctionaltheory.Thetransmissionspectrumthroughthepristineand3×3armchaircarbonnanotubeheterostructureshowsquantizedbehaviorundercertaincircumstances.PACSnumbers:73.2

6、2.-f,73.63.-b,81.05.Zx,71.15.MbI.INTRODUCTIONdiscussedontight-bindinglevel31.Avalley-field-effect-√√transistorcontaining3×3armchairCNTswithout-Asthefirstartificiallyfabricatedtwo-dimensionalma-standingdevicefunctionalitywaspresentedinRef.[31].terial,graphene

7、exhibitsextraordinarypropertiesandisNitrogendopinghasbeenwidelyusedinlaboratorypotentiallysuitableforawiderangeofapplications1–9.settingsinanattempttoimprovethecarrierdensityandconductivityofgraphenesystems32–34.Selectivead-Thehoneycomblatticeprovidesthe

8、Blochelectronsingrapheneanewdegreeoffreedom,valley,whichsorptionofammoniamoleculesattheedgesofzigzaggraphenenanoribbonshasbeenachieved35,whichofferscanbemanipulatedtostoreandprocessbinaryinformation10–13.Therefore,grapheneh