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

Bag, Saientan and Friederich, Pascal and Kondov, Ivan and Wenzel, Wolfgang (2019) Concentration dependent energy levels shifts in donor-acceptor mixtures due to intermolecular electrostatic interaction. In: SCIENTIFIC REPORTS, 9 (1).

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Official URL: https://dx.doi.org/10.1038/s41598-019-48877-9

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.

Item Type: Journal Article
Additional Information: Copy right to this article belongs to NATURE PUBLISHING GROUP
Department/Centre: Division of Physical & Mathematical Sciences > Physics
Depositing User: Id for Latest eprints
Date Deposited: 23 Sep 2019 08:04
Last Modified: 23 Sep 2019 08:04
URI: http://eprints.iisc.ac.in/id/eprint/63596

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