Static and dynamic energetic disorder in OLED materials

Piotr de Silva, Troy Van Voorhis

Research output: Contribution to journalConference abstract in journalResearchpeer-review

Abstract

Emission layers of organic light-emitting diodes (OLEDs) are composed of emitter molecules dispersed in a host matrix. Relatively low doping concentration prevents detrimental bimolecular processes like triplet-triplet annihilation which lead to non-radiative losses. The role of the host matrix is also to facilitate charge and energy transport as well as to tune optical properties of the emitters. Charge transport (CT) properties of the emission layer govern the rates and pathways of exciton formation. Since the material is an amorphous molecular solid, charges are transported via the hopping mechanism and the mobilities depend on the distribution of CT rates. The overall efficiency of charge recombination depends on the degree of disorder in the material, which can be tuned by the choice of the host matrix.
We use combined molecule dynamics and polarizable QM/MM calculations to investigate energetic disorder in emission layers of OLED materials. To this end we compare ensemble and time distributions of site energies for both, guest and host molecules. The total disorder is partitioned into its static and dynamic components using of the law of total variance. We find that both components are of the same magnitude, but the static component for both guests and hosts is determined by the polarity of host molecules. On the contrary, the dynamic disorder is largely unaffected by intermolecular interactions. The simulations show that the selection of the host component in OLEDs should take into consideration also the amount of static disorder that it introduces in the emission layer.
Original languageEnglish
JournalAmerican Chemical Society. Abstracts of Papers (at the National Meeting)
Volume256
Number of pages1
ISSN0065-7727
Publication statusPublished - 2019
Event256th ASC National Meeting - Boston Convention & Exhibition Center, Boston, United States
Duration: 19 Aug 201823 Aug 2018

Conference

Conference256th ASC National Meeting
LocationBoston Convention & Exhibition Center
CountryUnited States
CityBoston
Period19/08/201823/08/2018

Bibliographical note

Program area: Division of Computers in Chemistry, COMP 536

Cite this

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title = "Static and dynamic energetic disorder in OLED materials",
abstract = "Emission layers of organic light-emitting diodes (OLEDs) are composed of emitter molecules dispersed in a host matrix. Relatively low doping concentration prevents detrimental bimolecular processes like triplet-triplet annihilation which lead to non-radiative losses. The role of the host matrix is also to facilitate charge and energy transport as well as to tune optical properties of the emitters. Charge transport (CT) properties of the emission layer govern the rates and pathways of exciton formation. Since the material is an amorphous molecular solid, charges are transported via the hopping mechanism and the mobilities depend on the distribution of CT rates. The overall efficiency of charge recombination depends on the degree of disorder in the material, which can be tuned by the choice of the host matrix.We use combined molecule dynamics and polarizable QM/MM calculations to investigate energetic disorder in emission layers of OLED materials. To this end we compare ensemble and time distributions of site energies for both, guest and host molecules. The total disorder is partitioned into its static and dynamic components using of the law of total variance. We find that both components are of the same magnitude, but the static component for both guests and hosts is determined by the polarity of host molecules. On the contrary, the dynamic disorder is largely unaffected by intermolecular interactions. The simulations show that the selection of the host component in OLEDs should take into consideration also the amount of static disorder that it introduces in the emission layer.",
author = "{de Silva}, Piotr and Voorhis, {Troy Van}",
note = "Program area: Division of Computers in Chemistry, COMP 536",
year = "2019",
language = "English",
volume = "256",
journal = "American Chemical Society. Abstracts of Papers (at the National Meeting)",
issn = "0065-7727",
publisher = "American Chemical Society",

}

Static and dynamic energetic disorder in OLED materials. / de Silva, Piotr; Voorhis, Troy Van.

In: American Chemical Society. Abstracts of Papers (at the National Meeting), Vol. 256, 2019.

Research output: Contribution to journalConference abstract in journalResearchpeer-review

TY - ABST

T1 - Static and dynamic energetic disorder in OLED materials

AU - de Silva, Piotr

AU - Voorhis, Troy Van

N1 - Program area: Division of Computers in Chemistry, COMP 536

PY - 2019

Y1 - 2019

N2 - Emission layers of organic light-emitting diodes (OLEDs) are composed of emitter molecules dispersed in a host matrix. Relatively low doping concentration prevents detrimental bimolecular processes like triplet-triplet annihilation which lead to non-radiative losses. The role of the host matrix is also to facilitate charge and energy transport as well as to tune optical properties of the emitters. Charge transport (CT) properties of the emission layer govern the rates and pathways of exciton formation. Since the material is an amorphous molecular solid, charges are transported via the hopping mechanism and the mobilities depend on the distribution of CT rates. The overall efficiency of charge recombination depends on the degree of disorder in the material, which can be tuned by the choice of the host matrix.We use combined molecule dynamics and polarizable QM/MM calculations to investigate energetic disorder in emission layers of OLED materials. To this end we compare ensemble and time distributions of site energies for both, guest and host molecules. The total disorder is partitioned into its static and dynamic components using of the law of total variance. We find that both components are of the same magnitude, but the static component for both guests and hosts is determined by the polarity of host molecules. On the contrary, the dynamic disorder is largely unaffected by intermolecular interactions. The simulations show that the selection of the host component in OLEDs should take into consideration also the amount of static disorder that it introduces in the emission layer.

AB - Emission layers of organic light-emitting diodes (OLEDs) are composed of emitter molecules dispersed in a host matrix. Relatively low doping concentration prevents detrimental bimolecular processes like triplet-triplet annihilation which lead to non-radiative losses. The role of the host matrix is also to facilitate charge and energy transport as well as to tune optical properties of the emitters. Charge transport (CT) properties of the emission layer govern the rates and pathways of exciton formation. Since the material is an amorphous molecular solid, charges are transported via the hopping mechanism and the mobilities depend on the distribution of CT rates. The overall efficiency of charge recombination depends on the degree of disorder in the material, which can be tuned by the choice of the host matrix.We use combined molecule dynamics and polarizable QM/MM calculations to investigate energetic disorder in emission layers of OLED materials. To this end we compare ensemble and time distributions of site energies for both, guest and host molecules. The total disorder is partitioned into its static and dynamic components using of the law of total variance. We find that both components are of the same magnitude, but the static component for both guests and hosts is determined by the polarity of host molecules. On the contrary, the dynamic disorder is largely unaffected by intermolecular interactions. The simulations show that the selection of the host component in OLEDs should take into consideration also the amount of static disorder that it introduces in the emission layer.

M3 - Conference abstract in journal

VL - 256

JO - American Chemical Society. Abstracts of Papers (at the National Meeting)

JF - American Chemical Society. Abstracts of Papers (at the National Meeting)

SN - 0065-7727

ER -