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Aggregate-State Effects in the Atomistic Modeling of Organic Materials for Electrochemical Energy Conversion and Storage Devices: A Perspective
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 (...
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Formato: | Online Artículo Texto |
Lenguaje: | English |
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MDPI
2020
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7249095/ https://www.ncbi.nlm.nih.gov/pubmed/32397438 http://dx.doi.org/10.3390/molecules25092233 |
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author | Manzhos, Sergei |
author_facet | Manzhos, Sergei |
author_sort | Manzhos, Sergei |
collection | PubMed |
description | 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. |
format | Online Article Text |
id | pubmed-7249095 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2020 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-72490952020-06-10 Aggregate-State Effects in the Atomistic Modeling of Organic Materials for Electrochemical Energy Conversion and Storage Devices: A Perspective Manzhos, Sergei Molecules Review 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. MDPI 2020-05-09 /pmc/articles/PMC7249095/ /pubmed/32397438 http://dx.doi.org/10.3390/molecules25092233 Text en © 2020 by the author. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Review Manzhos, Sergei Aggregate-State Effects in the Atomistic Modeling of Organic Materials for Electrochemical Energy Conversion and Storage Devices: A Perspective |
title | Aggregate-State Effects in the Atomistic Modeling of Organic Materials for Electrochemical Energy Conversion and Storage Devices: A Perspective |
title_full | Aggregate-State Effects in the Atomistic Modeling of Organic Materials for Electrochemical Energy Conversion and Storage Devices: A Perspective |
title_fullStr | Aggregate-State Effects in the Atomistic Modeling of Organic Materials for Electrochemical Energy Conversion and Storage Devices: A Perspective |
title_full_unstemmed | Aggregate-State Effects in the Atomistic Modeling of Organic Materials for Electrochemical Energy Conversion and Storage Devices: A Perspective |
title_short | Aggregate-State Effects in the Atomistic Modeling of Organic Materials for Electrochemical Energy Conversion and Storage Devices: A Perspective |
title_sort | aggregate-state effects in the atomistic modeling of organic materials for electrochemical energy conversion and storage devices: a perspective |
topic | Review |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7249095/ https://www.ncbi.nlm.nih.gov/pubmed/32397438 http://dx.doi.org/10.3390/molecules25092233 |
work_keys_str_mv | AT manzhossergei aggregatestateeffectsintheatomisticmodelingoforganicmaterialsforelectrochemicalenergyconversionandstoragedevicesaperspective |