| Title |
Density functional theory calculations in designing symmetric and asymmetric TADF emitters |
| Authors |
Gudeika, Dalius |
| Full Text |
|
| Is Part of |
IVUS 2024: proceedings of 29th international conference information society and university studies, Kaunas, Lithuania, May 17, 2024.. Aachen : CEUR-WS. 2024, p. 148-154.. eISSN 1613-0073 |
| Keywords [eng] |
DFT ; TADF emitters ; B3LYP ; 6-31G(d, p) basic sets |
| Abstract [eng] |
A pair of thermally activated delayed fluorescence (TADF) emitters with symmetric and asymmetric D-A-D structure are investigated. The introduction of density functional theory (DFT) has tremendously aided the application of computational material science in the design and development of organic materials. The use of DFT and other computational approaches avoids time-consuming empirical processes. Therefore, this review explored how the DFT computation may be utilized to explain some of the features of organic systems. First, we went through the key aspects of DFT and provided some context. Then we looked at the essential characteristics of an organic system that DFT simulations could predict. Gaussian software had been employed with the B3LYP functional and 6-31G(d, p) basic sets for organic systems. |
| Published |
Aachen : CEUR-WS |
| Type |
Conference paper |
| Language |
English |
| Publication date |
2024 |
| CC license |
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