期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 11, 期 1, 页码 168-177出版社
AMER CHEMICAL SOC
DOI: 10.1021/ct500957s
关键词
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资金
- Samsung Advanced Institute of Technology (SAIT)'s Global Research Outreach (GRO) Program
- French State grant [ANR-10-LABX-0042-AMADEus, ANR-10-IDEX-0003-02]
- Programme d'Excellence de la Region Wallonne (OPTI2MAT project)
- FNRS-FRFC
New materials for OLED applications with low singlet-triplet energy splitting have been recently synthesized in order to allow for the conversion of triplet into singlet excitons (emitting light) via a Thermally Activated Delayed Fluorescence (TADF) process, which involves excited-states with a non-negligible amount of Charge-Transfer (CT). The accurate modeling of these states with Time-Dependent Density Functional Theory (TD-DFT), the most used method so far because of the favorable trade-off between accuracy and computational cost, is however particularly challenging. We carefully address this issue here by considering materials with small (high) singlet-triplet gap acting as emitter (host) in OLEDs and by comparing the accuracy of TD-DFT and the corresponding Tamm-Dancoff Approximation (TDA), which is found to greatly reduce error bars with respect to experiments thanks to better estimates for the lowest singlet-triplet transition. Finally, we quantitatively correlate the singlet-triplet splitting values with the extent of CT, using for it a simple metric extracted from calculations with double-hybrid functionals, that might be applied in further molecular engineering studies.
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