Computational Studies of Molecular Materials for Unconventional Energy Conversion: The Challenge of Light Emission by Thermally Activated Delayed Fluorescence
Please use this identifier to cite or link to this item:
http://hdl.handle.net/10045/103151
Title: | Computational Studies of Molecular Materials for Unconventional Energy Conversion: The Challenge of Light Emission by Thermally Activated Delayed Fluorescence |
---|---|
Authors: | Sanz-Rodrigo, Javier | Olivier, Yoann | Sancho-Garcia, Juan-Carlos |
Research Group/s: | Química Cuántica |
Center, Department or Service: | Universidad de Alicante. Departamento de Química Física |
Keywords: | TADF | OLEDs | Excited-states energy conversion | Singlet–triplet energy gap | TD-DFT |
Knowledge Area: | Química Física |
Issue Date: | 24-Feb-2020 |
Publisher: | MDPI |
Citation: | 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. doi:10.3390/molecules25041006 |
Abstract: | 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. |
Sponsor: | Computational resources were provided by: (i) the University of Alicante under Grant No. VIGROB-108; and (ii) the Consortium des Équipements de Calcul Intensif (CÉCI), funded by the Fonds de la Recherche Scientifiques de Belgique (F.R.S.-FNRS) under Grant No. 2.5020.11. |
URI: | http://hdl.handle.net/10045/103151 |
ISSN: | 1420-3049 |
DOI: | 10.3390/molecules25041006 |
Language: | eng |
Type: | info:eu-repo/semantics/article |
Rights: | © 2020 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/). |
Peer Review: | si |
Publisher version: | https://doi.org/10.3390/molecules25041006 |
Appears in Collections: | INV - QC - Artículos de Revistas |
Files in This Item:
File | Description | Size | Format | |
---|---|---|---|---|
2020_Sanz-Rodrigo_etal_Molecules.pdf | 1,41 MB | Adobe PDF | Open Preview | |
This item is licensed under a Creative Commons License