Three-dimensional modeling of bipolar charge-carrier transport and recombination in disordered organic semiconductor devices at low voltages

Feilong Liu, Harm van Eersel, Peter A. Bobbert, Reinder Coehoorn (Corresponding author)

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Abstract

The electroluminescence from organic light-emitting diodes can be predicted with molecular-scale resolution using three-dimensional kinetic Monte Carlo (3D KMC) simulations [M. Mesta et al., Nat. Mater. 12, 652 (2013)]. However, around and below the built-in voltage KMC simulations are computationally inefficient. 3D master-equation (3D ME) simulation methods, which are fastest for low voltages, are so far mainly available for describing unipolar charge transport. In such simulations, the charge-carrier interactions are treated within a mean-field approach. It is not a priori evident whether such simulations, when applied to bipolar devices, can be extended to include the Coulomb attraction between the individual electrons and holes, so that charge-carrier recombination is sufficiently well described. In this work, we develop a systematic method for extending 3D ME simulations to bipolar devices. The method is applied to devices containing materials with Gaussian energetic disorder, and validated by a comparison with the results of 3D KMC simulations. The comparison shows that the 3D nonuniformity of the molecular-site-resolved carrier concentration and the one-dimensional layer-averaged profile of the recombination rate are fully retained, and that the 3D nonuniformity of the molecular-site-resolved recombination rate is fairly well retained.

Original languageEnglish
Article number054007
Number of pages14
JournalPhysical Review Applied
Volume10
Issue number5
DOIs
Publication statusPublished - 2 Nov 2018

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organic semiconductors
semiconductor devices
low voltage
charge carriers
simulation
nonuniformity
electroluminescence
attraction
light emitting diodes
disorders
kinetics
electric potential
profiles
electrons

Cite this

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title = "Three-dimensional modeling of bipolar charge-carrier transport and recombination in disordered organic semiconductor devices at low voltages",
abstract = "The electroluminescence from organic light-emitting diodes can be predicted with molecular-scale resolution using three-dimensional kinetic Monte Carlo (3D KMC) simulations [M. Mesta et al., Nat. Mater. 12, 652 (2013)]. However, around and below the built-in voltage KMC simulations are computationally inefficient. 3D master-equation (3D ME) simulation methods, which are fastest for low voltages, are so far mainly available for describing unipolar charge transport. In such simulations, the charge-carrier interactions are treated within a mean-field approach. It is not a priori evident whether such simulations, when applied to bipolar devices, can be extended to include the Coulomb attraction between the individual electrons and holes, so that charge-carrier recombination is sufficiently well described. In this work, we develop a systematic method for extending 3D ME simulations to bipolar devices. The method is applied to devices containing materials with Gaussian energetic disorder, and validated by a comparison with the results of 3D KMC simulations. The comparison shows that the 3D nonuniformity of the molecular-site-resolved carrier concentration and the one-dimensional layer-averaged profile of the recombination rate are fully retained, and that the 3D nonuniformity of the molecular-site-resolved recombination rate is fairly well retained.",
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AU - Bobbert, Peter A.

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AB - The electroluminescence from organic light-emitting diodes can be predicted with molecular-scale resolution using three-dimensional kinetic Monte Carlo (3D KMC) simulations [M. Mesta et al., Nat. Mater. 12, 652 (2013)]. However, around and below the built-in voltage KMC simulations are computationally inefficient. 3D master-equation (3D ME) simulation methods, which are fastest for low voltages, are so far mainly available for describing unipolar charge transport. In such simulations, the charge-carrier interactions are treated within a mean-field approach. It is not a priori evident whether such simulations, when applied to bipolar devices, can be extended to include the Coulomb attraction between the individual electrons and holes, so that charge-carrier recombination is sufficiently well described. In this work, we develop a systematic method for extending 3D ME simulations to bipolar devices. The method is applied to devices containing materials with Gaussian energetic disorder, and validated by a comparison with the results of 3D KMC simulations. The comparison shows that the 3D nonuniformity of the molecular-site-resolved carrier concentration and the one-dimensional layer-averaged profile of the recombination rate are fully retained, and that the 3D nonuniformity of the molecular-site-resolved recombination rate is fairly well retained.

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