AUTHOR=Tsuchiya Youichi , Tsuji Keita , Inada Ko , Bencheikh Fatima , Geng Yan , Kwak H. Shaun , Mustard Thomas J. L. , Halls Mathew D. , Nakanotani Hajime , Adachi Chihaya TITLE=Molecular Design Based on Donor-Weak Donor Scaffold for Blue Thermally-Activated Delayed Fluorescence Designed by Combinatorial DFT Calculations JOURNAL=Frontiers in Chemistry VOLUME=8 YEAR=2020 URL=https://www.frontiersin.org/journals/chemistry/articles/10.3389/fchem.2020.00403 DOI=10.3389/fchem.2020.00403 ISSN=2296-2646 ABSTRACT=

Quantum chemical calculations are necessary to develop advanced emitter materials showing thermally-activated delayed fluorescence (TADF) for organic light-emitting diodes (OLEDs). However, calculation costs become problematic when more accurate functionals were used, therefore it is judicious to use a multimethod approach for efficiency. Here we employed combinatorial chemistry in silico to develop the deep blue TADF materials with a new concept of homo-junction design. The homo-junction materials containing TADF candidates designed by calculation were synthesized and analyzed. We found that these materials showed the emission from charge transfer (CT) state, and the clear delayed emission was provided in solid state. Because the homo-junction TADF materials showed three exponential decayed emission in solid state, we employed novel four-state kinetic analysis.