Concentration dependent energy levels shifts in donor-acceptor mixtures due to intermolecular electrostatic interaction

Abstract Recent progress in the improvement of organic solar cells lead to a power conversion efficiency to over 16%. One of the key factors for this improvement is a more favorable energy level alignment between donor and acceptor materials, which demonstrates that the properties of interfaces betw...

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Autores principales:	Saientan Bag, Pascal Friederich, Ivan Kondov, Wolfgang Wenzel
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2019
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/ae08540f65ac434ebb839ccc406db572
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spelling	oai:doaj.org-article:ae08540f65ac434ebb839ccc406db5722021-12-02T15:09:15ZConcentration dependent energy levels shifts in donor-acceptor mixtures due to intermolecular electrostatic interaction10.1038/s41598-019-48877-92045-2322https://doaj.org/article/ae08540f65ac434ebb839ccc406db5722019-08-01T00:00:00Zhttps://doi.org/10.1038/s41598-019-48877-9https://doaj.org/toc/2045-2322Abstract Recent progress in the improvement of organic solar cells lead to a power conversion efficiency to over 16%. One of the key factors for this improvement is a more favorable energy level alignment between donor and acceptor materials, which demonstrates that the properties of interfaces between donor and acceptor regions are of paramount importance. Recent investigations showed a significant dependence of the energy levels of organic semiconductors upon admixture of different materials, but its origin is presently not well understood. Here, we use multiscale simulation protocols to investigate the molecular origin of the mixing induced energy level shifts and show that electrostatic properties, in particular higher-order multipole moments and polarizability determine the strength of the effect. The findings of this study may guide future material-design efforts in order to improve device performance by systematic modification of molecular properties.Saientan BagPascal FriederichIvan KondovWolfgang WenzelNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 9, Iss 1, Pp 1-7 (2019)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Saientan Bag Pascal Friederich Ivan Kondov Wolfgang Wenzel Concentration dependent energy levels shifts in donor-acceptor mixtures due to intermolecular electrostatic interaction
description	Abstract Recent progress in the improvement of organic solar cells lead to a power conversion efficiency to over 16%. One of the key factors for this improvement is a more favorable energy level alignment between donor and acceptor materials, which demonstrates that the properties of interfaces between donor and acceptor regions are of paramount importance. Recent investigations showed a significant dependence of the energy levels of organic semiconductors upon admixture of different materials, but its origin is presently not well understood. Here, we use multiscale simulation protocols to investigate the molecular origin of the mixing induced energy level shifts and show that electrostatic properties, in particular higher-order multipole moments and polarizability determine the strength of the effect. The findings of this study may guide future material-design efforts in order to improve device performance by systematic modification of molecular properties.
format	article
author	Saientan Bag Pascal Friederich Ivan Kondov Wolfgang Wenzel
author_facet	Saientan Bag Pascal Friederich Ivan Kondov Wolfgang Wenzel
author_sort	Saientan Bag
title	Concentration dependent energy levels shifts in donor-acceptor mixtures due to intermolecular electrostatic interaction
title_short	Concentration dependent energy levels shifts in donor-acceptor mixtures due to intermolecular electrostatic interaction
title_full	Concentration dependent energy levels shifts in donor-acceptor mixtures due to intermolecular electrostatic interaction
title_fullStr	Concentration dependent energy levels shifts in donor-acceptor mixtures due to intermolecular electrostatic interaction
title_full_unstemmed	Concentration dependent energy levels shifts in donor-acceptor mixtures due to intermolecular electrostatic interaction
title_sort	concentration dependent energy levels shifts in donor-acceptor mixtures due to intermolecular electrostatic interaction
publisher	Nature Portfolio
publishDate	2019
url	https://doaj.org/article/ae08540f65ac434ebb839ccc406db572
work_keys_str_mv	AT saientanbag concentrationdependentenergylevelsshiftsindonoracceptormixturesduetointermolecularelectrostaticinteraction AT pascalfriederich concentrationdependentenergylevelsshiftsindonoracceptormixturesduetointermolecularelectrostaticinteraction AT ivankondov concentrationdependentenergylevelsshiftsindonoracceptormixturesduetointermolecularelectrostaticinteraction AT wolfgangwenzel concentrationdependentenergylevelsshiftsindonoracceptormixturesduetointermolecularelectrostaticinteraction
_version_	1718387895981572096

Concentration dependent energy levels shifts in donor-acceptor mixtures due to intermolecular electrostatic interaction

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