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Computational Studies of Molecular Materials for Unconventional Energy Conversion: The Challenge of Light Emission by Thermally Activated Delayed Fluorescence

1
Department of Physical Chemistry, University of Alicante, E-03080 Alicante, Spain
2
Unité de Chimie Physique Théorique et Structurale & Laboratoire de Physique du Solid, Namur Institute of Structured Matter, Université de Namur, B-5000 Namur, Belgium
*
Author to whom correspondence should be addressed.
Received: 16 January 2020 / Revised: 18 February 2020 / Accepted: 19 February 2020 / Published: 24 February 2020
(This article belongs to the Special Issue Molecular Materials for Energy Conversion and Storage Technologies)
In this paper we describe the mechanism of light emission through thermally activated delayed fluorescence (TADF)—a process able to ideally achieve 100% quantum efficiencies upon fully harvesting the energy of triplet excitons, and thus minimizing the energy loss of common (i.e., fluorescence and phosphorescence) luminescence processes. If successful, this technology could be exploited for the manufacture of more efficient organic light-emitting diodes (OLEDs) made of only light elements for multiple daily applications, thus contributing to the rise of a sustainable electronic industry and energy savings worldwide. Computational and theoretical studies have fostered the design of these all-organic molecular emitters by disclosing helpful structure–property relationships and/or analyzing the physical origin of this mechanism. However, as the field advances further, some limitations have also appeared, particularly affecting TD-DFT calculations, which have prompted the use of a variety of methods at the molecular scale in recent years. Herein we try to provide a guide for beginners, after summarizing the current state-of-the-art of the most employed theoretical methods focusing on the singlet–triplet energy difference, with the additional aim of motivating complementary studies revealing the stronger and weaker aspects of computational modelling for this cutting-edge technology. View Full-Text
Keywords: TADF; OLEDs; excited-states energy conversion; singlet–triplet energy gap; TD-DFT TADF; OLEDs; excited-states energy conversion; singlet–triplet energy gap; TD-DFT
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MDPI and ACS Style

Sanz-Rodrigo, J.; Olivier, Y.; Sancho-García, J.-C. Computational Studies of Molecular Materials for Unconventional Energy Conversion: The Challenge of Light Emission by Thermally Activated Delayed Fluorescence. Molecules 2020, 25, 1006. https://0-doi-org.brum.beds.ac.uk/10.3390/molecules25041006

AMA Style

Sanz-Rodrigo J, Olivier Y, Sancho-García J-C. Computational Studies of Molecular Materials for Unconventional Energy Conversion: The Challenge of Light Emission by Thermally Activated Delayed Fluorescence. Molecules. 2020; 25(4):1006. https://0-doi-org.brum.beds.ac.uk/10.3390/molecules25041006

Chicago/Turabian Style

Sanz-Rodrigo, Javier, Yoann Olivier, and Juan-Carlos Sancho-García. 2020. "Computational Studies of Molecular Materials for Unconventional Energy Conversion: The Challenge of Light Emission by Thermally Activated Delayed Fluorescence" Molecules 25, no. 4: 1006. https://0-doi-org.brum.beds.ac.uk/10.3390/molecules25041006

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