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http://hdl.handle.net/1942/32624
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DC Field | Value | Language |
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dc.contributor.author | CARDEYNAELS, Tom | - |
dc.contributor.author | PAREDIS, Simon | - |
dc.contributor.author | DECKERS, Jasper | - |
dc.contributor.author | BREBELS, Sonny | - |
dc.contributor.author | VANDERZANDE, Dirk | - |
dc.contributor.author | MAES, Wouter | - |
dc.contributor.author | Champagne, Benoit | - |
dc.date.accessioned | 2020-11-17T15:18:07Z | - |
dc.date.available | 2020-11-17T15:18:07Z | - |
dc.date.issued | 2020 | - |
dc.date.submitted | 2020-10-21T12:12:43Z | - |
dc.identifier.citation | PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22 (28) , p. 16387 -16399 | - |
dc.identifier.uri | http://hdl.handle.net/1942/32624 | - |
dc.description.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. | - |
dc.description.sponsorship | This work is supported by the University of Namur and Hasselt University (PhD BILA scholarship T. Cardeynaels). The authors also thank theT Research Foundation - Flanders (FWO Vlaanderen) for financial support (project G.0877.18N, Hercules project GOH3816NAUHL, and SB PhD scholarship S. Paredis). The calculations were performed on the computers of the "Consortium des equipements de Calcul Intensif (CECI)" (xlink="http://www.w3.org/1999/xlink" xlink:href="http://www.ceci-hpc.be" http://www.ceci-hpc.be), including those of the "UNamur Technological Platform of High-Performance Computing (PTCI)" (; xlink="http://www.w3.org/1999/xlink" xlink:href="http://www.ptci.unamur.be http://www.ptci.unamur.be), for which we gratefully acknowledge the financial support from the FNRS-FRFC, the Walloon Region, and the University of Namur (Conventions No. 2.5020.11, GEQ U.G006.15, U.G018.19, 1610468, and RW/GEQ2016). | - |
dc.language.iso | en | - |
dc.publisher | ROYAL SOC CHEMISTRY | - |
dc.rights | © the Owner Societies 2020. | - |
dc.subject.other | Light-Emitting-Diodes | - |
dc.subject.other | Singlet-Triplet Gap | - |
dc.subject.other | Charge-Transfer | - |
dc.subject.other | Density Functionals | - |
dc.subject.other | Tadf Materials | - |
dc.subject.other | Cc2 | - |
dc.subject.other | Electroluminescence | - |
dc.subject.other | Prediction | - |
dc.subject.other | Mechanism | - |
dc.subject.other | Energies | - |
dc.title | Finding the optimal exchange–correlation functional to describe the excited state properties of push–pull organic dyes designed for thermally activated delayed fluorescence | - |
dc.type | Journal Contribution | - |
dc.identifier.epage | 16399 | - |
dc.identifier.issue | 28 | - |
dc.identifier.spage | 16387 | - |
dc.identifier.volume | 22 | - |
local.format.pages | 13 | - |
local.bibliographicCitation.jcat | A1 | - |
dc.description.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. | - |
dc.description.notes | benoit.champagne@unamur.be | - |
dc.description.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 | - |
local.publisher.place | THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND | - |
local.type.refereed | Refereed | - |
local.type.specified | Article | - |
dc.identifier.doi | 10.1039/d0cp02409k | - |
dc.identifier.pmid | 32657285 | - |
dc.identifier.isi | WOS:000552193500056 | - |
dc.contributor.orcid | Deckers, Jasper/0000-0002-8748-6044; Cardeynaels, | - |
dc.contributor.orcid | Tom/0000-0003-4861-6739; CHAMPAGNE, Benoit/0000-0003-3678-8875 | - |
local.provider.type | wosris | - |
local.uhasselt.uhpub | yes | - |
local.description.affiliation | [Cardeynaels, Tom; Champagne, Benoit] Univ Namur, Namur Inst Struct Matter, Theoret & Struct Phys Chem Unit, Lab Theoret Chem, Rue Bruxelles 61, B-5000 Namur, Belgium. | - |
local.description.affiliation | [Cardeynaels, Tom; Paredis, Simon; Deckers, Jasper; Brebels, Sonny; Vanderzande, Dirk; Maes, Wouter] Hasselt Univ, Inst Mat Res IMO IMOMEC, Design & Synth Organ Semicond DSOs, Agoralaan 1, B-3590 Diepenbeek, Belgium. | - |
local.description.affiliation | [Cardeynaels, Tom; Paredis, Simon; Deckers, Jasper; Brebels, Sonny; Vanderzande, Dirk; Maes, Wouter] IMEC, IMOMEC Div, Wetenschapspk 1, B-3590 Diepenbeek, Belgium. | - |
item.accessRights | Open Access | - |
item.contributor | CARDEYNAELS, Tom | - |
item.contributor | PAREDIS, Simon | - |
item.contributor | DECKERS, Jasper | - |
item.contributor | BREBELS, Sonny | - |
item.contributor | VANDERZANDE, Dirk | - |
item.contributor | MAES, Wouter | - |
item.contributor | Champagne, Benoit | - |
item.fullcitation | CARDEYNAELS, Tom; PAREDIS, Simon; DECKERS, Jasper; BREBELS, Sonny; VANDERZANDE, Dirk; MAES, Wouter & Champagne, Benoit (2020) Finding the optimal exchange–correlation functional to describe the excited state properties of push–pull organic dyes designed for thermally activated delayed fluorescence. In: PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22 (28) , p. 16387 -16399. | - |
item.validation | ecoom 2021 | - |
item.fulltext | With Fulltext | - |
crisitem.journal.issn | 1463-9076 | - |
crisitem.journal.eissn | 1463-9084 | - |
Appears in Collections: | Research publications |
Files in This Item:
File | Description | Size | Format | |
---|---|---|---|---|
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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