Theoretical Study of Benzofuro-Pyridine Derivatives-Based Organic Light-Emitting Diodes Exhibiting Thermally Activated Delayed Fluorescence
We designed novel thermally activated delayed fluorescence (TADF) materials with benzofuro[2,3-b]pyridine (BFP) as an electron acceptor and spiro[acridine-9,9′-fluorene] (D1) and spiro[acridine-9,9′-xanthene] (D2) as electron donors (BFP-D1 and BFP-D2) and compared their
characteristics with those of a reference material using 9-phenylcarbazole (pCz) as an electron donor (BFP-pCz) for blue organic light-emitting diodes (OLEDs). Using density functional theory (DFT) and time-dependent DFT calculations, we obtained the electron distributions of the highest occupied
molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO), and the energies of the lowest singlet (S1) and lowest triplet (T1) excited states. The calculated difference in energy (ΔE
ST) between the S1 and T1 states of BFP-D1 (0.06
eV) and BFP-D2 (0.07 eV) was smaller than that of BFP-pCz (0.89 eV). The results showed that BFP-D2 is a suitable blue OLED emitter because it has sufficiently small ΔE
ST values, which is favorable in a reverse-intersystem process crossing from the T1 state
to S1 states, as well as an emission wavelength of 465.9 nm.
Keywords: DFT; OLED; TD-DFT; Thermally Activated Delayed Fluorescence
Document Type: Research Article
Affiliations: Department of Information Display, Hongik University, Seoul, 04066, Korea
Publication date: 01 August 2019
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