Computational Studies of Molecular Materials for Unconventional Energy Conversion: The Challenge of Light Emission by Thermally Activated Delayed Fluorescence.
Molecules
; 25(4)2020 Feb 24.
Article
en En
| MEDLINE
| ID: mdl-32102355
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.
Palabras clave
Texto completo:
1
Colección:
01-internacional
Banco de datos:
MEDLINE
Asunto principal:
Suministros de Energía Eléctrica
/
Electrones
/
Técnicas Electroquímicas
/
Nitrilos
Límite:
Humans
Idioma:
En
Revista:
Molecules
Asunto de la revista:
BIOLOGIA
Año:
2020
Tipo del documento:
Article
País de afiliación:
España