Theoretical analysis of OLED performances of some aromatic nitrogen-containing ligands
نویسندگان
چکیده
It is well-known that tris(8-hydroxyquinoline) aluminum (Alq3) complex and N,N'diphenyl-N,N'-bis(3-methylphenyl)-1,1'- diphenyl-4,4'-diamine compound (TPD) are widely used as electron transfer material (ETL) hole (HTL) in organic light emitting diode (OLED) structure, respectively. Considering the reference materials, present work, OLED performances of some cyclic aromatic structures such 4,4'azopyridine [AZPY], 4,4'-bipyridine [BIPY], 1,2-bis[4'-(4-methylphenyl)2,2':6'2' '-terpyridin6-yl]ethyne (BISTERPY), 5,5'-diamino-2,2'-bipyridine (DABP), dipyrido[3,2-a:2',3'c]phenazine (DPP), 4,7-phenanthroline (PHEN) including nitrogen atom have been theoretically analyzed. important to note B3LYP/6-31G(d) B3LYP/TZP levels theory were taken into account for calculations about monomeric dimeric structures, Additionally, mentioned form performed at B3LYP-D3/6-31G, CAM-B3LYP/6-31G ωB97X-D/6-31G(d) levels. For a detailed theoretical analysis, reorganization energies (λe λh), adiabatic vertical ionization potentials affinities, effective integrals (Ve Vh), charge rates (We Wh) all compounds computed by means computational chemistry tools. In calculated parameters, it determined these will be which layers structure. The results obtained this study helpful design applications new molecules materials future.
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ژورنال
عنوان ژورنال: Turkish Journal of Chemistry
سال: 2023
ISSN: ['1300-0527', '1303-6130']
DOI: https://doi.org/10.55730/1300-0527.3571