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Title: | Finding the optimal exchange–correlation functional to describe the excited state properties of push–pull organic dyes designed for thermally activated delayed fluorescence | Authors: | CARDEYNAELS, Tom PAREDIS, Simon DECKERS, Jasper BREBELS, Sonny VANDERZANDE, Dirk MAES, Wouter Champagne, Benoit |
Issue Date: | 2020 | Publisher: | ROYAL SOC CHEMISTRY | Source: | PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22 (28) , p. 16387 -16399 | Abstract: | To gauge the suitability of an organic dye for thermally activated delayed fluorescence (TADF), its excited state properties are often calculated using density functional theory. For this purpose, the choice of the exchange-correlation (XC) functional is crucial as it heavily influences the quality of the obtained results. In this work, 19 different XC functionals with various amounts of Hartree-Fock (HF) exchange and/or long-range correction parameters are benchmarkedversusresolution-of-the-identity second-order coupled cluster (riCC2) calculations for a set of 10 prototype intramolecular donor-acceptor compounds. For the time-dependent density functional theory (TD-DFT) calculations, LC-BLYP(omega= 0.20) and M06-2X are the better performing XC functionals when looking at singlet and triplet excitation energies, respectively. For the singlet-triplet energy gap, LC-BLYP(omega= 0.17), LC-omega PBE(omega= 0.17) and a hybrid LC-BLYP(omega= 0.20)/M06-2X method give the smallest mean average errors (MAEs). Using the Tamm-Dancoff approximation (TD-DFT/TDA), the MAEs are further reduced for the triplet vertical excitation energies and the singlet-triplet energy gaps. | Notes: | Champagne, B (corresponding author), Univ Namur, Namur Inst Struct Matter, Theoret & Struct Phys Chem Unit, Lab Theoret Chem, Rue Bruxelles 61, B-5000 Namur, Belgium. benoit.champagne@unamur.be |
Other: | Champagne, B (corresponding author), Univ Namur, Namur Inst Struct Matter, Theoret & Struct Phys Chem Unit, Lab Theoret Chem, Rue Bruxelles 61, B-5000 Namur, Belgium. benoit.champagne@unamur.be | Keywords: | Light-Emitting-Diodes;Singlet-Triplet Gap;Charge-Transfer;Density Functionals;Tadf Materials;Cc2;Electroluminescence;Prediction;Mechanism;Energies | Document URI: | http://hdl.handle.net/1942/32624 | ISSN: | 1463-9076 | e-ISSN: | 1463-9084 | DOI: | 10.1039/d0cp02409k | ISI #: | WOS:000552193500056 | Rights: | © the Owner Societies 2020. | Category: | A1 | Type: | Journal Contribution | Validations: | ecoom 2021 |
Appears in Collections: | Research publications |
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File | Description | Size | Format | |
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tom.pdf Restricted Access | Published version | 3.55 MB | Adobe PDF | View/Open Request a copy |
PCCP Cardeynaels author version.pdf | Peer-reviewed author version | 1.5 MB | Adobe PDF | View/Open |
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