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

Bag, Saientan; Friederich, Pascal; Kondov, Ivan; Wenzel, Wolfgang

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.

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Verlagsausgabe §
DOI: 10.5445/IR/1000099249
Veröffentlicht am 24.10.2019
Coverbild
Zugehörige Institution(en) am KIT Steinbuch Centre for Computing (SCC)
Institut für Nanotechnologie (INT)
Publikationstyp Zeitschriftenaufsatz
Jahr 2019
Sprache Englisch
Identifikator ISSN: 2045-2322
KITopen-ID: 1000099249
HGF-Programm 43.21.04 (POF III, LK 01)
Erschienen in Scientific reports
Band 9
Heft 1
Seiten Art. Nr.: 12424
Vorab online veröffentlicht am 27.08.2019
Nachgewiesen in Web of Science
Scopus
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