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Proceedings Paper

Effects of aggregate state in atomistic modeling of materials for electrochemical energy conversion and storage devices (Conference Presentation)
Author(s): Sergei Manzhos

Paper Abstract

Development of new functional materials for novel energy conversion and storage technologies is often assisted by ab initio modeling. Such modeling is usually 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. We summarize our recent studies of aggregation effects on electronic properties of organic materials used in optoelectronic devices and in organic batteries.

Paper Details

Date Published: 23 April 2020
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Proc. SPIE 11387, Energy Harvesting and Storage: Materials, Devices, and Applications X, 1138703 (23 April 2020); doi: 10.1117/12.2556164
Show Author Affiliations
Sergei Manzhos, Institut National de la Recherche Scientifique (Canada)


Published in SPIE Proceedings Vol. 11387:
Energy Harvesting and Storage: Materials, Devices, and Applications X
Palani Balaya; Achyut K. Dutta, Editor(s)

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