On the Inverted Singlet-Triplet Gaps and Their Relevance to Thermally-Activated Delayed Fluorescence

Piotr de Silva*

*Corresponding author for this work

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

The basic design principle for emitters exhibiting thermally activated delayed fluorescence (TADF) is the minimization of the singlet-triplet gap. While typically this gap is positive, a possible inversion of states has been proposed as a pathway to improve the efficiency of organic light-emitting diodes. Despite the efforts to design such emitters, there are very few reports indicating that it is at all possible. We analyze the problem of the gap inversion from the perspective of the electronic structure theory. The key result is that inversion is possible but requires a substantial contribution of double excitations and that commonly used cheap electronic structure methods would fail to predict it.
Original languageEnglish
JournalThe Journal of Physical Chemistry Letters
Volume10
Issue number18
Pages (from-to)5674-5679
ISSN1948-7185
DOIs
Publication statusPublished - 2019

Cite this

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title = "On the Inverted Singlet-Triplet Gaps and Their Relevance to Thermally-Activated Delayed Fluorescence",
abstract = "The basic design principle for emitters exhibiting thermally activated delayed fluorescence (TADF) is the minimization of the singlet-triplet gap. While typically this gap is positive, a possible inversion of states has been proposed as a pathway to improve the efficiency of organic light-emitting diodes. Despite the efforts to design such emitters, there are very few reports indicating that it is at all possible. We analyze the problem of the gap inversion from the perspective of the electronic structure theory. The key result is that inversion is possible but requires a substantial contribution of double excitations and that commonly used cheap electronic structure methods would fail to predict it.",
author = "{de Silva}, Piotr",
year = "2019",
doi = "10.1021/acs.jpclett.9b02333",
language = "English",
volume = "10",
pages = "5674--5679",
journal = "The Journal of Physical Chemistry Letters",
issn = "1948-7185",
publisher = "American Chemical Society",
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On the Inverted Singlet-Triplet Gaps and Their Relevance to Thermally-Activated Delayed Fluorescence. / de Silva, Piotr.

In: The Journal of Physical Chemistry Letters, Vol. 10, No. 18, 2019, p. 5674-5679.

Research output: Contribution to journalJournal articleResearchpeer-review

TY - JOUR

T1 - On the Inverted Singlet-Triplet Gaps and Their Relevance to Thermally-Activated Delayed Fluorescence

AU - de Silva, Piotr

PY - 2019

Y1 - 2019

N2 - The basic design principle for emitters exhibiting thermally activated delayed fluorescence (TADF) is the minimization of the singlet-triplet gap. While typically this gap is positive, a possible inversion of states has been proposed as a pathway to improve the efficiency of organic light-emitting diodes. Despite the efforts to design such emitters, there are very few reports indicating that it is at all possible. We analyze the problem of the gap inversion from the perspective of the electronic structure theory. The key result is that inversion is possible but requires a substantial contribution of double excitations and that commonly used cheap electronic structure methods would fail to predict it.

AB - The basic design principle for emitters exhibiting thermally activated delayed fluorescence (TADF) is the minimization of the singlet-triplet gap. While typically this gap is positive, a possible inversion of states has been proposed as a pathway to improve the efficiency of organic light-emitting diodes. Despite the efforts to design such emitters, there are very few reports indicating that it is at all possible. We analyze the problem of the gap inversion from the perspective of the electronic structure theory. The key result is that inversion is possible but requires a substantial contribution of double excitations and that commonly used cheap electronic structure methods would fail to predict it.

U2 - 10.1021/acs.jpclett.9b02333

DO - 10.1021/acs.jpclett.9b02333

M3 - Journal article

VL - 10

SP - 5674

EP - 5679

JO - The Journal of Physical Chemistry Letters

JF - The Journal of Physical Chemistry Letters

SN - 1948-7185

IS - 18

ER -