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Diphenylsulphone-Based Highly Efficient Blue Thermally Activated Delayed-Fluorescence Emitter

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A novel thermally activated delayed-fluorescence (TADF) material (2BDPCC-DPS) using 3,6- bis(3,6-diphenylcarbazolyl)carbazole (BDPCC) as an electron donor and diphenylsulphone (DPS) as an electron acceptor was designed and the electronic and optical properties were theoretically investigated for a blue organic light-emitting diode (OLED) emitter. Using density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations, we attained the electron distribution of highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) and the energy of the lowest singlet (S1) and the lowest triplet (T1) excited states; the HOMO and the LUMO are located over the BDPCC and the DPS units, respectively. The large separation between the HOMO and LUMO then provides a small energy difference (ΔEST) between the S1 and T1 states. For the HOMO on the BDPCC unit, the bis(3,6-diphenylcarbazole) components of the BDPCC unit act as weak electron-donating units for the carbazole attached to the DPS unit. As a result, the HOMO of 2BDPCC-DPS is largely delocalized over the whole BDPCC unit, thus considerably enhancing the rate of radiative decay by inducing a large oscillator strength (F) for fluorescence, even when a small overlap exists between the HOMO and LUMO. The 2BDPCC-DPS would thus provide highly efficient TADF properties with both high F and low ΔEST for the blue OLED emitter.
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Keywords: DFT; OLED; TADF; TD-DFT; Thermally Activated Delayed Fluorescence

Document Type: Research Article

Affiliations: Department of Information Display, Hongik University, Seoul, 121-791, Korea

Publication date: August 1, 2017

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  • Journal for Nanoscience and Nanotechnology (JNN) is an international and multidisciplinary peer-reviewed journal with a wide-ranging coverage, consolidating research activities in all areas of nanoscience and nanotechnology into a single and unique reference source. JNN is the first cross-disciplinary journal to publish original full research articles, rapid communications of important new scientific and technological findings, timely state-of-the-art reviews with author's photo and short biography, and current research news encompassing the fundamental and applied research in all disciplines of science, engineering and medicine.
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