Organoboron Complexes as Thermally Activated Delayed Fluorescence (TADF) Materials for Organic Light-Emitting Diodes (OLEDs): A Computational Study

Jamilah A. Asiri; Walid M.I. Hasan; Abdesslem Jedidi; Shaaban A. Elroby; Saadullah G. Aziz; Osman I. Osman

doi:10.3390/molecules28196952

Organoboron Complexes as Thermally Activated Delayed Fluorescence (TADF) Materials for Organic Light-Emitting Diodes (OLEDs): A Computational Study

Jamilah A. Asiri
, Walid M.I. Hasan
, Abdesslem Jedidi
, Shaaban A. Elroby
, Saadullah G. Aziz
, Osman I. Osman

Research output: Contribution to journal › Article › peer-review

3 Scopus citations

Abstract

We report on organoboron complexes characterized by very small energy gaps (ΔE_ST) between their singlet and triplet states, which allow for highly efficient harvesting of triplet excitons into singlet states for working as thermally activated delayed fluorescence (TADF) devices. Energy gaps ranging between 0.01 and 0.06 eV with dihedral angles of ca. 90° were registered. The spin–orbit couplings between the lowest excited S₁ and T₁ states yielded reversed intersystem crossing rate constants (K_RISC) of an average of 10⁵ s⁻¹. This setup accomplished radiative decay rates of ca. 10⁶ s⁻¹, indicating highly potent electroluminescent devices, and hence, being suitable for application as organic light-emitting diodes.

Original language	English
Article number	6952
Journal	Molecules
Volume	28
Issue number	19
DOIs	https://doi.org/10.3390/molecules28196952
State	Published - Oct 2023
Externally published	Yes

Keywords

NTO
organoboron
radiative decay rate
RISC
TADF

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10.3390/molecules28196952

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@article{31af86495d564fefa798f732e49566c0,

title = "Organoboron Complexes as Thermally Activated Delayed Fluorescence (TADF) Materials for Organic Light-Emitting Diodes (OLEDs): A Computational Study",

abstract = "We report on organoboron complexes characterized by very small energy gaps (ΔEST) between their singlet and triplet states, which allow for highly efficient harvesting of triplet excitons into singlet states for working as thermally activated delayed fluorescence (TADF) devices. Energy gaps ranging between 0.01 and 0.06 eV with dihedral angles of ca. 90° were registered. The spin–orbit couplings between the lowest excited S1 and T1 states yielded reversed intersystem crossing rate constants (KRISC) of an average of 105 s−1. This setup accomplished radiative decay rates of ca. 106 s−1, indicating highly potent electroluminescent devices, and hence, being suitable for application as organic light-emitting diodes.",

keywords = "NTO, organoboron, radiative decay rate, RISC, TADF",

author = "Asiri, \{Jamilah A.\} and Hasan, \{Walid M.I.\} and Abdesslem Jedidi and Elroby, \{Shaaban A.\} and Aziz, \{Saadullah G.\} and Osman, \{Osman I.\}",

note = "Publisher Copyright: {\textcopyright} 2023 by the authors.",

year = "2023",

month = oct,

doi = "10.3390/molecules28196952",

language = "English",

volume = "28",

journal = "Molecules",

issn = "1420-3049",

publisher = "Multidisciplinary Digital Publishing Institute (MDPI)",

number = "19",

}

TY - JOUR

T1 - Organoboron Complexes as Thermally Activated Delayed Fluorescence (TADF) Materials for Organic Light-Emitting Diodes (OLEDs)

T2 - A Computational Study

AU - Asiri, Jamilah A.

AU - Hasan, Walid M.I.

AU - Jedidi, Abdesslem

AU - Elroby, Shaaban A.

AU - Aziz, Saadullah G.

AU - Osman, Osman I.

PY - 2023/10

Y1 - 2023/10

N2 - We report on organoboron complexes characterized by very small energy gaps (ΔEST) between their singlet and triplet states, which allow for highly efficient harvesting of triplet excitons into singlet states for working as thermally activated delayed fluorescence (TADF) devices. Energy gaps ranging between 0.01 and 0.06 eV with dihedral angles of ca. 90° were registered. The spin–orbit couplings between the lowest excited S1 and T1 states yielded reversed intersystem crossing rate constants (KRISC) of an average of 105 s−1. This setup accomplished radiative decay rates of ca. 106 s−1, indicating highly potent electroluminescent devices, and hence, being suitable for application as organic light-emitting diodes.

AB - We report on organoboron complexes characterized by very small energy gaps (ΔEST) between their singlet and triplet states, which allow for highly efficient harvesting of triplet excitons into singlet states for working as thermally activated delayed fluorescence (TADF) devices. Energy gaps ranging between 0.01 and 0.06 eV with dihedral angles of ca. 90° were registered. The spin–orbit couplings between the lowest excited S1 and T1 states yielded reversed intersystem crossing rate constants (KRISC) of an average of 105 s−1. This setup accomplished radiative decay rates of ca. 106 s−1, indicating highly potent electroluminescent devices, and hence, being suitable for application as organic light-emitting diodes.

KW - NTO

KW - organoboron

KW - radiative decay rate

KW - RISC

KW - TADF

UR - https://www.scopus.com/pages/publications/85173847969

U2 - 10.3390/molecules28196952

DO - 10.3390/molecules28196952

M3 - Article

C2 - 37836795

AN - SCOPUS:85173847969

SN - 1420-3049

VL - 28

JO - Molecules

JF - Molecules

IS - 19

M1 - 6952

ER -

Organoboron Complexes as Thermally Activated Delayed Fluorescence (TADF) Materials for Organic Light-Emitting Diodes (OLEDs): A Computational Study

Abstract

Keywords

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