QM/MM Study of Static and Dynamic Energetic Disorder in the Emission Layer of an Organic Light-Emitting Diode

Piotr de Silva, Troy Van Voorhis

Research output: Contribution to journalJournal articleResearchpeer-review

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Abstract

Static and dynamic energetic disorder in emission layers of organic light-emitting diodes (OLEDs) is investigated through combined molecular dynamics and hybrid quantum mechanics/molecular mechanics (QM/MM) calculations. The analysis is based on a comparison of ensemble and time distributions of site energies of guest and host components in an emission layer. The law of total variance is applied to decompose the total disorder into its static and dynamic contributions. It is found that both contributions are of the same order of magnitude. While the dynamic disorder is not affected by intermolecular interactions, the static disorder for both guests and hosts is determined by the polarity of host molecules. The amount of static disorder affects charge-transport properties and exciton formation pathways, which consequently influence the overall efficiency of an OLED device. The simulations indicate that the amount of static disorder induced by the host should be considered for the optimization of the emission layer.
Original languageEnglish
JournalThe Journal of Physical Chemistry Letters
Volume9
Pages (from-to)1329-1334
ISSN1948-7185
DOIs
Publication statusPublished - 2018
Externally publishedYes

Cite this

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title = "QM/MM Study of Static and Dynamic Energetic Disorder in the Emission Layer of an Organic Light-Emitting Diode",
abstract = "Static and dynamic energetic disorder in emission layers of organic light-emitting diodes (OLEDs) is investigated through combined molecular dynamics and hybrid quantum mechanics/molecular mechanics (QM/MM) calculations. The analysis is based on a comparison of ensemble and time distributions of site energies of guest and host components in an emission layer. The law of total variance is applied to decompose the total disorder into its static and dynamic contributions. It is found that both contributions are of the same order of magnitude. While the dynamic disorder is not affected by intermolecular interactions, the static disorder for both guests and hosts is determined by the polarity of host molecules. The amount of static disorder affects charge-transport properties and exciton formation pathways, which consequently influence the overall efficiency of an OLED device. The simulations indicate that the amount of static disorder induced by the host should be considered for the optimization of the emission layer.",
author = "{de Silva}, Piotr and Voorhis, {Troy Van}",
year = "2018",
doi = "10.1021/acs.jpclett.8b00040",
language = "English",
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pages = "1329--1334",
journal = "The Journal of Physical Chemistry Letters",
issn = "1948-7185",
publisher = "American Chemical Society",

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QM/MM Study of Static and Dynamic Energetic Disorder in the Emission Layer of an Organic Light-Emitting Diode. / de Silva, Piotr; Voorhis, Troy Van.

In: The Journal of Physical Chemistry Letters, Vol. 9, 2018, p. 1329-1334.

Research output: Contribution to journalJournal articleResearchpeer-review

TY - JOUR

T1 - QM/MM Study of Static and Dynamic Energetic Disorder in the Emission Layer of an Organic Light-Emitting Diode

AU - de Silva, Piotr

AU - Voorhis, Troy Van

PY - 2018

Y1 - 2018

N2 - Static and dynamic energetic disorder in emission layers of organic light-emitting diodes (OLEDs) is investigated through combined molecular dynamics and hybrid quantum mechanics/molecular mechanics (QM/MM) calculations. The analysis is based on a comparison of ensemble and time distributions of site energies of guest and host components in an emission layer. The law of total variance is applied to decompose the total disorder into its static and dynamic contributions. It is found that both contributions are of the same order of magnitude. While the dynamic disorder is not affected by intermolecular interactions, the static disorder for both guests and hosts is determined by the polarity of host molecules. The amount of static disorder affects charge-transport properties and exciton formation pathways, which consequently influence the overall efficiency of an OLED device. The simulations indicate that the amount of static disorder induced by the host should be considered for the optimization of the emission layer.

AB - Static and dynamic energetic disorder in emission layers of organic light-emitting diodes (OLEDs) is investigated through combined molecular dynamics and hybrid quantum mechanics/molecular mechanics (QM/MM) calculations. The analysis is based on a comparison of ensemble and time distributions of site energies of guest and host components in an emission layer. The law of total variance is applied to decompose the total disorder into its static and dynamic contributions. It is found that both contributions are of the same order of magnitude. While the dynamic disorder is not affected by intermolecular interactions, the static disorder for both guests and hosts is determined by the polarity of host molecules. The amount of static disorder affects charge-transport properties and exciton formation pathways, which consequently influence the overall efficiency of an OLED device. The simulations indicate that the amount of static disorder induced by the host should be considered for the optimization of the emission layer.

U2 - 10.1021/acs.jpclett.8b00040

DO - 10.1021/acs.jpclett.8b00040

M3 - Journal article

VL - 9

SP - 1329

EP - 1334

JO - The Journal of Physical Chemistry Letters

JF - The Journal of Physical Chemistry Letters

SN - 1948-7185

ER -