Tuning Organic Molecules for Better Optoelectronic Applications A Computational Study

Abstract

In Chapter I general introduction has been given about optoelectronics and newlineorganic electronics with prominenece to mixed valence compounds and principles of newlinethermally activated delayed fluorescence property newlineChapter II gives brief account of theory behind the computational methods and newlineelaborately discussed the quantum chemical methods and software tools available for newlinecomputational investigation of ground state and excited states of many body systems. newlineAlong with this description, Chapter IIa gives the aim and scope of the thesis newlineDiphenylamine attached with biphenyl based D-and#960; acceptor-D groups altered with newlinebi-heterocylic rings (Bi-furan, Bi-thiophene and Bi-pyrrole) along with the electron newlinereleasing substituents like CH3, O-CH3 groups are designed in Chapter III and their newlinecomplete electronic structure calculations have been done via DFT-TDDFT framework newlineto study their mixed valence properties in neutral, anionic, cationic and di-cationic states. newlineIn Chapter-IV coumarin joined with biphenyl based D-A-D compounds newlinemodified with bi -heterocyclic rings (Bi-thiophene, Bi-furan and Bi-pyrrole) along with newlineelectron donating groups (diethylamine) on the coumarin rings have been simulated for newlinetheir enhanced luminescence efficiency newlineChapter-V has given special mark on the thermally activated delayed newlinefluorescence property of carbazole-m-bitolyl-sulphonylbenzene kind of D-and#960;-A newlinemolecules substituted with other heterocyclic donor groups (diphenylamine, newline194 newlinedihydrophenazine) and acceptor groups (benzathiazole, benzooxazole) and electron newlinereleasing substituents (CH3, OCH3) newlineThe charge transfer behavior of diphenyl phosphine oxide with terphenyl and#960;-group newlinemodified with different and#960; conjugation units in the central phenyl ring with benzophenone, newlinepyridine, oxadiazole, thiadiazole, triazole, cyanopyridine, pyridinyl pyrimidine, triazine, newlinediphenylmethanethione based molecules have been thoroughly.