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1、SUPPORTINGINFORMATIONCationEngineeringforResonantEnergyLevelAlignmentinTwo-dimensionalLeadHalidePerovskitesNadègeMarchal,1,2EdoardoMosconi,1,GonzaloGarcía-Espejo,3TahaniM.Almutairi,4ClaudioQuarti,5DavidBeljonne,2FilippoDeAngelis1,6,71ComputationalLaboratoryforHybrid/OrganicPhotovolt
2、aics(CLHYO),IstitutoCNRdiScienzeeTecnologieChimiche“GiulioNatta”(CNR-SCITEC),ViaElcediSotto8,06123Perugia,Italy.2LaboratoryforChemistryofNovelMaterials,UniversityofMons,PlaceduParc,20,B-7000Mons,Belgium.3DepartamentodeQuímicaFísica,InstitutoUniversitariodeInvestigaciónenQuímicaFinay
3、Nanoquímica,IUQFN,UniversidaddeCórdoba,CampusdeRabanales,EdificioMarieCurie,E-14071Córdoba,Spain.dChemistryDepartment,CollegeofScience,KingSaudUniversity,Riyadh11451,SaudiArabia.5Univ.Rennes,ENSCR,INSARennes,CNRS,ISCR(InstitutdesSciencesChimiquesdeRennes),UMR6226,RennesF-35000,Franc
4、e.6CompuNet,IstitutoItalianodiTecnologia,ViaMorego30,16163Genova,Italy.7DepartmentofChemistry,BiologyandBiotechnology,UniversityofPerugia,ViaElcediSotto8,06123Perugia,Italy.TableS1.CalculatedHOMOandLUMOenergies(eV)inpolarsolventfortheinvestigatedmoleculesalongwiththeN-NdistanceinÅ.H
5、ighlightedinredarethefinalselectedtargetA-sitecationswiththelabelsusedthroughoutthiswork.Forsystems[1]-[4]PbI4theN-Ndistancewithinthecationsembeddedintheperovskite(inparenthesis)andtheshortestinterlayerI-Idistancefromtheinorganicperovskitesublatticearealsoreported.I-IVol.N-NA-sitedi
6、-cationsHLdist.dist.3Å12,2-(ethylenedioxy)bis(ethylammonium))7.92-7.830.644.59252.84(8.28)22,2’-(1,4-phenylene)bis(ethan-1-aminium)10.544.10-6.82-0.52281.778.69(8.78)33,3’-dimethoxy-[1,1-biphenyl]-4,4’-diaminium10.056.93-6.75-2.01359.77(9.94)4(1E,3E)-hexa-1,3,5-triene-1,6-diaminium8
7、.75-6.97-2.54202.82(8.55)5.115Buta-1,3-diyne-1,4-diaminium-8.80-2.286.60142.516Hexane-1,6-diaminium-9.390.558.92202.827(1E)-buta-1,3-diene-1,4-diaminium-7.96-2.406.27159.968hexa-2,4-diyne-1,6-diaminium-7.72-1.958.35195.449Naphtalene-2,7-diaminium-7.04-2.247.43244.5910Naphtalene-2,6-
8、diaminium-7.02-2.30
