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1、Correlatedelectron-holemechanismformoleculardopinginorganicsemiconductorsJingLi,1GabrieleD’Avino,1;2AntonPershin,2DenisJacquemin,3;4IvanDuchemin,5DavidBeljonne,2XavierBlase11GrenobleAlpesUniversity,CNRS,Inst.NÉEL,F-38042Grenoble,France2LaboratoryfortheChemistryofNovelMaterials,UniversityofMons,Place
2、duParc20,BE-7000Mons,Hainaut,Belgium3LaboratoireCEISAM-UMRCNR6230,UniversitédeNantes,2RuedelaHoussinière,BP92208,44322NantesCedex3,France4InstitutUniversitairedeFrance,1rueDescartes,75005ParisCedex5,France5INAC,SP2M/L_Sim,CEA/UJFCedex09,38054Grenoble,France(Dated:June7,2017)AbstractTheelectronicand
3、opticalpropertiesoftheparadigmaticF4TCNQ-dopedpentaceneinthelow-dopinglimitareinvestigatedbyacombinationofstate-of-the-artmany-bodyabinitiomethodsaccountingforenvironmentalscreeningeffects,andacarefullyparametrizedmodelHamiltonian.Wedemonstratethatwhiletheacceptorlevelliesverydeepinthegap,theinclusio
4、nofelectron-holeinteractionsstronglystabilizesdopant-semiconductorchargetransferstatesand,togetherwithspinstatisticsandstructuralrelaxationeffects,rationalizethepossibilityforroom-temperaturedopantionization.Ourfindingsreconcileavailableexperimentaldata,sheddinglightonthepartialvs.fullchargetransfersc
5、enariodiscussedintheliterature,andquestiontherelevanceofthestandardclassificationinshallowordeepimpuritylevelsprevailingforinorganicsemiconductors.arXiv:1706.01853v1[cond-mat.mtrl-sci]6Jun20171I.INTRODUCTIONDopingoforganicsemiconductors(OSC)1,2byintroductioninthehostmatrixofstrongelectron-orhole-dona
6、tingmoleculeshasbeenshowntoincreasetheirelectricalconductivitybyordersofmagnitude,leadingtoenhancedperformancesinorganiclight-emittingdevicesandphotovoltaiccells.However,incontrasttoinorganicsemiconductorswheredoping3isunderstoodtoproceedviatheformationofshallowdopantlevels,thecaseofOSCremainscontro
7、versial4–11.FundamentalquestionsregardingtheelectronicstructureofdopedOSCandtheevolutionofthetransportandopticalpropertieswithdopingloadarestillopenanditispresentlyunclearwhyverylargedopantconcentrati
