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Review

Aggregate-State Effects in the Atomistic Modeling of Organic Materials for Electrochemical Energy Conversion and Storage Devices: A Perspective

Centre Énergie Matériaux Télécommunications, Institut National de la Recherche Scientifique, 1650 boulevard Lionel-Boulet, Varennes, QC J3X1S2, Canada
Academic Editor: Serrano-Ruiz Juan Carlos
Received: 11 April 2020 / Revised: 4 May 2020 / Accepted: 6 May 2020 / Published: 9 May 2020
(This article belongs to the Special Issue Molecular Materials for Energy Conversion and Storage Technologies)
Development of new functional materials for novel energy conversion and storage technologies is often assisted by ab initio modeling. Specifically, for organic materials, such as electron and hole transport materials for perovskite solar cells, LED (light emitting diodes) emitters for organic LEDs (OLEDs), and active electrode materials for organic batteries, such modeling is often done at the molecular level. Modeling of aggregate-state effects is onerous, as packing may not be known or large simulation cells may be required for amorphous materials. Yet aggregate-state effects are essential to estimate charge transport rates, and they may also have substantial effects on redox potentials (voltages) and optical properties. This paper summarizes recent studies by the author’s group of aggregation effects on the electronic properties of organic materials used in optoelectronic devices and in organic batteries. We show that in some cases it is possible to understand the mechanism and predict specific performance characteristics based on simple molecular models, while in other cases the inclusion of effects of aggregation is essential. For example, it is possible to understand the mechanism and predict the overall shape of the voltage-capacity curve for insertion-type organic battery materials, but not the absolute voltage. On the other hand, oligomeric models of p-type organic electrode materials can allow for relatively reliable estimates of voltages. Inclusion of aggregate state modeling is critically important for estimating charge transport rates in materials and interfaces used in optoelectronic devices or when intermolecular charge transfer bands are important. We highlight the use of the semi-empirical DFTB (density functional tight binding) method to simplify such calculations. View Full-Text
Keywords: organic battery; perovskite solar cell; organic solar cell; charge transport later; ab initio modeling; organic solid organic battery; perovskite solar cell; organic solar cell; charge transport later; ab initio modeling; organic solid
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MDPI and ACS Style

Manzhos, S. Aggregate-State Effects in the Atomistic Modeling of Organic Materials for Electrochemical Energy Conversion and Storage Devices: A Perspective. Molecules 2020, 25, 2233. https://0-doi-org.brum.beds.ac.uk/10.3390/molecules25092233

AMA Style

Manzhos S. Aggregate-State Effects in the Atomistic Modeling of Organic Materials for Electrochemical Energy Conversion and Storage Devices: A Perspective. Molecules. 2020; 25(9):2233. https://0-doi-org.brum.beds.ac.uk/10.3390/molecules25092233

Chicago/Turabian Style

Manzhos, Sergei. 2020. "Aggregate-State Effects in the Atomistic Modeling of Organic Materials for Electrochemical Energy Conversion and Storage Devices: A Perspective" Molecules 25, no. 9: 2233. https://0-doi-org.brum.beds.ac.uk/10.3390/molecules25092233

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