Effects of aggregate state in atomistic modeling of materials for electrochemical energy conversion and storage devices (Conference Presentation)

Sergei Manzhos

doi:10.1117/12.2556164

23 April 2020 Effects of aggregate state in atomistic modeling of materials for electrochemical energy conversion and storage devices (Conference Presentation)

Sergei Manzhos

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Proceedings Volume 11387, Energy Harvesting and Storage: Materials, Devices, and Applications X; 1138703 (2020) https://doi.org/10.1117/12.2556164
Event: SPIE Defense + Commercial Sensing, 2020, Online Only

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.

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Sergei Manzhos "Effects of aggregate state in atomistic modeling of materials for electrochemical energy conversion and storage devices (Conference Presentation)", Proc. SPIE 11387, Energy Harvesting and Storage: Materials, Devices, and Applications X, 1138703 (23 April 2020); https://doi.org/10.1117/12.2556164

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KEYWORDS

Instrument modeling

Electrodes

Organic light emitting diodes

Organic materials

Electron transport

Light emitting diodes

Optical properties

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