Band gap engineering in doped graphene nanoribbons：An ab initio approach

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1、SolidStateCommunications154(2013)69–71ContentslistsavailableatSciVerseScienceDirectSolidStateCommunicationsjournalhomepage:www.elsevier.com/locate/sscBandgapengineeringindopedgraphenenanoribbons:Anabinitioapproacha,nbcSatyendraSinghChauhan,PankajSrivastava,A.K.ShrivastavaaInstituteofInform

2、ationTechnology&Management,ITMUniversity,Gwalior(M.P.)474001,IndiabABVIndianInstituteofInformationTechnology&Management,Gwalior(M.P.)474010,IndiacJiwajiUniversity,Gwalior(M.P.),IndiaarticleinfoabstractArticlehistory:Wepresentfirstprinciplestudyforstabilityandelectronicpropertiesofarmchairgr

3、apheneReceived14August2012nanoribbons(AGNRs).WehaveinvestigatedthestabilityandelectronicpropertiesofarmchairAccepted19October2012graphenenanoribbonswhoseedgesaredopedwith(i)s-typeelements,Mg(ii)p-typeelements,BbyV.Fal’koandS,and(iii)3d-typeTMs,TiandMn,atomsusingdensityfunctionaltheory.Wepr

4、edictthatAvailableonline1November2012transitionmetalsassubstitutionaldopantinAGNRsareenergeticallymorefavorableandminimizetheKeywords:bandgap.TheedgesoftheAGNRsarechemicallymoreactiveandtheycanaccommodateappropriateA.Graphenenanoribbonsdopantstoobtaindifferentelectronicpropertieshavingthes

5、amegeometricalstructureoftheribbon.B.DensityfunctionaltheoryOurresultssuggestthatsuchmaterialscanbeusedfornanoelectronicandspintronicapplications.C.Stability&2012ElsevierLtd.Allrightsreserved.C.Bandgap1.Introduction(LDA)isusedfortheexchange-correlationfunctional.Thesam-plingofBrillouinzone

6、integrationisperformedusingMonkhost–GraphenehasrecentlyattractedverymuchattentioninbothPackparameterswitharegulark-pointgrid11100fortheoretical[1,2]andinexperimental[3]fields.Theinnovationofelectronicrelaxation.Anenergycutoffof2500Ryisemployednewexperimentaltechniquesforfabricationofsingl

7、e-sheetandadoublezetapolarizationbasisorbitalstodealwithmanygraphenehasgivenpracticaltoolstoinvestigatethepropertiesatomsinaunitcellofAGNRsofvariouswidths.Self-consistentofarealtwo-dimensionalsystem[3].Theuniquepropertiessuchcalculationsareperformedwithamixing