Computational Design of Thermally Activated Delayed Fluorescence Materials: The Challenges Ahead

Y. Olivier; J. C. Sancho-Garcia; L. Muccioli; G. D'Avino; D. Beljonne

doi:10.1021/acs.jpclett.8b02327

Computational Design of Thermally Activated Delayed Fluorescence Materials: The Challenges Ahead

Y. Olivier
, J. C. Sancho-Garcia
, L. Muccioli
, G. D'Avino
, D. Beljonne

Research output: Contribution to journal › Review article › peer-review

Abstract

Thermally activated delayed fluorescence (TADF) offers promise for all-organic light-emitting diodes with quantum efficiencies competing with those of transition-metal-based phosphorescent devices. While computational efforts have so far largely focused on gas-phase calculations of singlet and triplet excitation energies, the design of TADF materials requires multiple methodological developments targeting among others a quantitative description of electronic excitation energetics, fully accounting for environmental electrostatics and molecular conformational effects, the accurate assessment of the quantum mechanical interactions that trigger the elementary electronic processes involved in TADF, and a robust picture for the dynamics of these fundamental processes. In this Perspective, we describe some recent progress along those lines and highlight the main challenges ahead for modeling, which we hope will be useful to the whole TADF community.

Original language	English
Pages (from-to)	6149-6163
Number of pages	15
Journal	The Journal of Physical Chemistry Letters
Volume	9
Issue number	20
DOIs	https://doi.org/10.1021/acs.jpclett.8b02327
Publication status	Published - 18 Oct 2018
Externally published	Yes

Funding

J.-C. Sancho-Garcia: 0000-0003-3867-1697 L. Muccioli: 0000-0001-9227-1059 G. D’Avino: 0000-0002-5897-2924 D. Beljonne: 0000-0002-2989-3557 Notes The authors declare no competing financial interest. Biographies Yoann Olivier obtained a Ph.D. from the University of Mons in 2008. From 2009 to 2013, he held a postdoctoral fellowship from Belgian National Fund for Scientific Research (FNRS) and went on postdoctoral stays with Prof. Claudio Zannoni at the University of Bologna and Prof. Henning Sirringhaus at the University of Cambridge. He is a currently a research associate at the University of Mons. His research interests deal with the understanding of electronic processes in organic conjugated and 2D materials, using a multiscale approach combining quantum−chemical methods, Monte Carlo approach, and molecular dynamics simulations. David Beljonne got his Ph.D. in Chemistry at the University of Mons-Hainaut in 1994. After postdoctoral stays at the Universities of Cambridge (with Prof. Friend) and Rochester (with Prof. Mukamel), he is now a Research Director of the Belgian National Science Foundation (FNRS) and Professor at the University of Mons. He is also a Visiting Principal Research Scientist at the Georgia Institute of Technology in Atlanta. His research activities deal with the modeling of semiconducting materials for energy applications. The work in Mons was supported by the Belgian National Science Foundation, F.R.S.-FNRS. Computational resources have been provided by the Consortium des Équipements de Calcul Intensif (CÉCI), funded by F.R.S.-FNRS under Grant No. 2.5020.11 as well as the Tier-1 supercomputer of the Fedératioń Wallonie-Bruxelles, infrastructure funded by the Walloon Region under Grant Agreement n1117545. The research in Bologna, Grenoble, and Mons is also through the European Union’s Horizon 2020 research and innovation program under Grant Agreement No. 646176 (EXTMOS project). G.D. thanks Prof. Xavier Blase for discussions. J.-C.S.-G., L.M. and Y.O. acknowledge discussion with Dr. Monicá Moral. D.B. and Y.O. thank Prof. Thuc Quyen Nguyen and Brett Yurash for the fruitful collaboration on the 2CzPN and 4CzIPN study. D.B. is a FNRS Research Director.

Funders	Funder number
Belgian National Science Foundation
Consortium des Equipements de Calcul Intensif
European Union’s Horizon 2020 research and innovation program
Fonds de la Recherche Scientifique F.R.S.-FNRS	2.5020.11
Fédération Wallonie-Bruxelles
Région Wallonne	n1117545
Horizon 2020 Framework Programme	646176
Horizon 2020 Framework Programme
University of Cambridge
Fonds de la Recherche Scientifique F.R.S.-FNRS
Università di Bologna

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

SDG 12 Responsible Consumption and Production

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10.1021/acs.jpclett.8b02327

Cite this

@article{6baa82a34dbf4e208d729d6e4d16257c,

title = "Computational Design of Thermally Activated Delayed Fluorescence Materials: The Challenges Ahead",

abstract = "Thermally activated delayed fluorescence (TADF) offers promise for all-organic light-emitting diodes with quantum efficiencies competing with those of transition-metal-based phosphorescent devices. While computational efforts have so far largely focused on gas-phase calculations of singlet and triplet excitation energies, the design of TADF materials requires multiple methodological developments targeting among others a quantitative description of electronic excitation energetics, fully accounting for environmental electrostatics and molecular conformational effects, the accurate assessment of the quantum mechanical interactions that trigger the elementary electronic processes involved in TADF, and a robust picture for the dynamics of these fundamental processes. In this Perspective, we describe some recent progress along those lines and highlight the main challenges ahead for modeling, which we hope will be useful to the whole TADF community.",

author = "Y. Olivier and Sancho-Garcia, \{J. C.\} and L. Muccioli and G. D'Avino and D. Beljonne",

note = "Funding Information: The work in Mons was supported by the Belgian National Science Foundation, F.R.S.-FNRS. Computational resources have been provided by the Consortium des {\'E}quipements de Calcul Intensif (C{\'E}CI), funded by F.R.S.-FNRS under Grant No. 2.5020.11 as well as the Tier-1 supercomputer of the Fed{\'e}ratio{\'n} Wallonie-Bruxelles, infrastructure funded by the Walloon Region under Grant Agreement n1117545. The research in Bologna, Grenoble, and Mons is also through the European Union{\textquoteright}s Horizon 2020 research and innovation program under Grant Agreement No. 646176 (EXTMOS project). G.D. thanks Prof. Xavier Blase for discussions. J.-C.S.-G., L.M. and Y.O. acknowledge discussion with Dr. Monic{\'a} Moral. D.B. and Y.O. thank Prof. Thuc Quyen Nguyen and Brett Yurash for the fruitful collaboration on the 2CzPN and 4CzIPN study. D.B. is a FNRS Research Director. Funding Information: J.-C. Sancho-Garcia: 0000-0003-3867-1697 L. Muccioli: 0000-0001-9227-1059 G. D{\textquoteright}Avino: 0000-0002-5897-2924 D. Beljonne: 0000-0002-2989-3557 Notes The authors declare no competing financial interest. Biographies Yoann Olivier obtained a Ph.D. from the University of Mons in 2008. From 2009 to 2013, he held a postdoctoral fellowship from Belgian National Fund for Scientific Research (FNRS) and went on postdoctoral stays with Prof. Claudio Zannoni at the University of Bologna and Prof. Henning Sirringhaus at the University of Cambridge. He is a currently a research associate at the University of Mons. His research interests deal with the understanding of electronic processes in organic conjugated and 2D materials, using a multiscale approach combining quantum−chemical methods, Monte Carlo approach, and molecular dynamics simulations. Funding Information: The work in Mons was supported by the Belgian National Science Foundation, F.R.S.-FNRS. Computational resources have been provided by the Consortium des Equipements de Calcul Intensif (CECI), funded by F.R.S.-FNRS under Grant No. 2.5020.11 as well as the Tier-1 supercomputer of the Federation Wallonie-Bruxelles infrastructure funded by the Walloon Region under Grant Agreement n1117545. Publisher Copyright: {\textcopyright} 2018 American Chemical Society.",

year = "2018",

month = oct,

day = "18",

doi = "10.1021/acs.jpclett.8b02327",

language = "English",

volume = "9",

pages = "6149--6163",

journal = "The Journal of Physical Chemistry Letters",

issn = "1948-7185",

publisher = "American Chemical Society",

number = "20",

}

TY - JOUR

T1 - Computational Design of Thermally Activated Delayed Fluorescence Materials

T2 - The Challenges Ahead

AU - Olivier, Y.

AU - Sancho-Garcia, J. C.

AU - Muccioli, L.

AU - D'Avino, G.

AU - Beljonne, D.

N1 - Funding Information: The work in Mons was supported by the Belgian National Science Foundation, F.R.S.-FNRS. Computational resources have been provided by the Consortium des Équipements de Calcul Intensif (CÉCI), funded by F.R.S.-FNRS under Grant No. 2.5020.11 as well as the Tier-1 supercomputer of the Fedératioń Wallonie-Bruxelles, infrastructure funded by the Walloon Region under Grant Agreement n1117545. The research in Bologna, Grenoble, and Mons is also through the European Union’s Horizon 2020 research and innovation program under Grant Agreement No. 646176 (EXTMOS project). G.D. thanks Prof. Xavier Blase for discussions. J.-C.S.-G., L.M. and Y.O. acknowledge discussion with Dr. Monicá Moral. D.B. and Y.O. thank Prof. Thuc Quyen Nguyen and Brett Yurash for the fruitful collaboration on the 2CzPN and 4CzIPN study. D.B. is a FNRS Research Director. Funding Information: J.-C. Sancho-Garcia: 0000-0003-3867-1697 L. Muccioli: 0000-0001-9227-1059 G. D’Avino: 0000-0002-5897-2924 D. Beljonne: 0000-0002-2989-3557 Notes The authors declare no competing financial interest. Biographies Yoann Olivier obtained a Ph.D. from the University of Mons in 2008. From 2009 to 2013, he held a postdoctoral fellowship from Belgian National Fund for Scientific Research (FNRS) and went on postdoctoral stays with Prof. Claudio Zannoni at the University of Bologna and Prof. Henning Sirringhaus at the University of Cambridge. He is a currently a research associate at the University of Mons. His research interests deal with the understanding of electronic processes in organic conjugated and 2D materials, using a multiscale approach combining quantum−chemical methods, Monte Carlo approach, and molecular dynamics simulations. Funding Information: The work in Mons was supported by the Belgian National Science Foundation, F.R.S.-FNRS. Computational resources have been provided by the Consortium des Equipements de Calcul Intensif (CECI), funded by F.R.S.-FNRS under Grant No. 2.5020.11 as well as the Tier-1 supercomputer of the Federation Wallonie-Bruxelles infrastructure funded by the Walloon Region under Grant Agreement n1117545. Publisher Copyright: © 2018 American Chemical Society.

PY - 2018/10/18

Y1 - 2018/10/18

N2 - Thermally activated delayed fluorescence (TADF) offers promise for all-organic light-emitting diodes with quantum efficiencies competing with those of transition-metal-based phosphorescent devices. While computational efforts have so far largely focused on gas-phase calculations of singlet and triplet excitation energies, the design of TADF materials requires multiple methodological developments targeting among others a quantitative description of electronic excitation energetics, fully accounting for environmental electrostatics and molecular conformational effects, the accurate assessment of the quantum mechanical interactions that trigger the elementary electronic processes involved in TADF, and a robust picture for the dynamics of these fundamental processes. In this Perspective, we describe some recent progress along those lines and highlight the main challenges ahead for modeling, which we hope will be useful to the whole TADF community.

AB - Thermally activated delayed fluorescence (TADF) offers promise for all-organic light-emitting diodes with quantum efficiencies competing with those of transition-metal-based phosphorescent devices. While computational efforts have so far largely focused on gas-phase calculations of singlet and triplet excitation energies, the design of TADF materials requires multiple methodological developments targeting among others a quantitative description of electronic excitation energetics, fully accounting for environmental electrostatics and molecular conformational effects, the accurate assessment of the quantum mechanical interactions that trigger the elementary electronic processes involved in TADF, and a robust picture for the dynamics of these fundamental processes. In this Perspective, we describe some recent progress along those lines and highlight the main challenges ahead for modeling, which we hope will be useful to the whole TADF community.

UR - https://www.scopus.com/pages/publications/85054814111

U2 - 10.1021/acs.jpclett.8b02327

DO - 10.1021/acs.jpclett.8b02327

M3 - Review article

C2 - 30265539

AN - SCOPUS:85054814111

SN - 1948-7185

VL - 9

SP - 6149

EP - 6163

JO - The Journal of Physical Chemistry Letters

JF - The Journal of Physical Chemistry Letters

IS - 20

ER -

Computational Design of Thermally Activated Delayed Fluorescence Materials: The Challenges Ahead

Abstract

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