Tuning the Electronic and Optical Properties of Phenoxaborin Based Thermally Activated Delayed Fluorescent Materials: A DFT Study.
J Fluoresc
; 2024 Jan 03.
Article
em En
| MEDLINE
| ID: mdl-38170425
ABSTRACT
The electronic and optoelectronic properties of molecules constituted by benzene as linker, phenoxaborin as acceptor coupled with different types of donor moieties are investigated using the density functional theoretical method. The energy gap between the first excited singlet and triplet states (ΔEST) of the designed molecules (1-9) is found to be less than 0.5 eV suggesting them as ideal candidates for thermally activated delayed fluorescence (TADF) emitters. The analysis of frontier molecular orbitals of the molecules revealed a minimum spatial overlap between highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) in favor of the small values of ΔEST. Among the molecules studied, the one in which dihydrophenazine acts as the donor has the lowest value of ΔEST. All designed molecules are good electron transporters. The non-linear optical properties of the molecules are also examined.
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Idioma:
En
Revista:
J Fluoresc
Assunto da revista:
BIOFISICA
Ano de publicação:
2024
Tipo de documento:
Article
País de afiliação:
Índia