Affiliation:
1. Display Research Center Samsung Display Co. 1 Giheung‐gu Gyunggi 17113 South Korea
2. Department of Materials Science and Engineering Hongik University Sejongsi 30016 South Korea
3. Department of Information Display Engineering Hongik University Seoul 04066 Republic of Korea
Abstract
AbstractThe popularly used global, meta‐GGA, and range‐separated hybrid DFT functionals are examined to compare the predictive qualities of singlet excited state (S1) properties in HLCT materials. Among these hybrid DFT functionals, it is clarified that both M06 and LC‐ω*HPBE functionals show quantitatively and qualitatively excellent predictions of absorption energies, compared to experiments. However, a discrepant behavior in predicting the emission energy is found that LC‐ω*HPBE functional obviously predicts more accurate emission energy than M06 functional. Also, the calculated τs values by means of M06 and LC‐ω∗HPBE functionals show that LC‐ω∗HPBE functional gives quantitatively and qualitatively superior prediction. Consequently, it is suggested that LC‐ω*HPBE functional should be used to conduct the essential photo‐physical properties of HLCT materials in S1 state.
Funder
Ministry of Trade, Industry and Energy
Subject
Multidisciplinary,Modeling and Simulation,Numerical Analysis,Statistics and Probability