TY - JOUR
T1 - Computational studies of molecular materials for unconventional energy conversion
T2 - The challenge of light emission by thermally activated delayed fluorescence
AU - Sanz-Rodrigo, Javier
AU - Olivier, Yoann
AU - Sancho-García, Juan Carlos
N1 - Funding Information:
Funding: 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.
Publisher Copyright:
© 2020 by the authors.
PY - 2020/2/24
Y1 - 2020/2/24
N2 - 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.
AB - 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.
KW - Excited-states energy conversion
KW - OLEDs
KW - Singlet-triplet energy gap
KW - TADF
KW - TD-DFT
UR - http://www.scopus.com/inward/record.url?scp=85079891671&partnerID=8YFLogxK
U2 - 10.3390/molecules25041006
DO - 10.3390/molecules25041006
M3 - Review article
C2 - 32102355
AN - SCOPUS:85079891671
SN - 1420-3049
VL - 25
JO - Molecules
JF - Molecules
IS - 4
M1 - 1006
ER -