Electronic Structure of Donor-Acceptor type Boron Centered Thermally Activated Delayed Fluorescence Materials: A Quantum Chemical Approach

Thermally activated delayed fluorescence (TADF) materials are subject to extensive research as they possess great potential for application in Organic Light Emitting Diode (OLE D) due to their improved efficiency and design flexibility. In this work two newly designed materials have been studied whe...

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Bibliographic Details
Published in2024 International Conference on Recent Progresses in Science, Engineering and Technology (ICRPSET) pp. 1 - 5
Main Authors Hoq, Taherin, Chawdhury, Nazia
Format Conference Proceeding
LanguageEnglish
Published IEEE 07.12.2024
Subjects
Absorption
Boron
Chemicals
Compounds
Density functional theory
Density Functional Theory (DFT)
Discrete Fourier transforms
Fluorescence
Integrated optics
Organic Light Emitting Diode (OLED)
Organic light emitting diodes
Reverse Intersystem Crossing
Stimulated emission
Thermally activated delayed fluorescence (TADF)
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Summary:Thermally activated delayed fluorescence (TADF) materials are subject to extensive research as they possess great potential for application in Organic Light Emitting Diode (OLE D) due to their improved efficiency and design flexibility. In this work two newly designed materials have been studied where carbazole and acridine derivatives have been introduced to a mother compound. The mother compound is a boron containing aromatic compound 5,9-dioxa-13b-boranaphtho[3,2,I-de] anthracene (DBA) and the newly designed compounds are 10-(2,12-di-tert-butyl-5,9-dioxa-13b-boranaphtho [3,2,I-de] anthracen-7-yl)-9,9-dimethyl-9,10-dihydroacridine (TDBA-Ac) and (9' -(2,12-di-tert-butyl-5,9-dioxa-13b-boranaphtho[3,2,I-de]anthracen-7-yl)-9' H-9,3,: 6', 9', -tercarbazole (TDBA-3Cz). These emitters show a small singlet-triplet energy gap causing the reverse intersystem crossing (RISC) from triplet to singlet states followed by delayed fluorescence. The optimized geometry, HOMO-LUMO calculations, singlet-triplet energy gaps and optical absorption spectra have been investigated with Density Functional Theory (DFT)-based quantum chemical calculations using the B3L YP functional and 6-31 G' basis set as implemented in Gaussianl6. The singlet-triplet energy difference has been theoretically calculated to be 0.67 eV, 0.12 eV and 0.19 eV for DBA, TDBA-Ac and TDBA-3Cz respectively, rendering TDBA-Ac and TDBA-3Cz suitable to be good TADF materials.
DOI:10.1109/ICRPSET64863.2024.10955899