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

Bag, Saientan 1; Friederich, Pascal ORCID iD icon 2; Kondov, Ivan ORCID iD icon 1; Wenzel, Wolfgang 2
1 Steinbuch Centre for Computing (SCC), Karlsruher Institut für Technologie (KIT)
2 Institut für Nanotechnologie (INT), Karlsruher Institut für Technologie (KIT)


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.

Verlagsausgabe §
DOI: 10.5445/IR/1000099249
Veröffentlicht am 24.10.2019
DOI: 10.1038/s41598-019-48877-9
Zitationen: 7
Web of Science
Zitationen: 5
Zitationen: 7
Cover der Publikation
Zugehörige Institution(en) am KIT Institut für Nanotechnologie (INT)
Steinbuch Centre for Computing (SCC)
Universität Karlsruhe (TH) – Zentrale Einrichtungen (Zentrale Einrichtungen)
Publikationstyp Zeitschriftenaufsatz
Publikationsmonat/-jahr 12.2019
Sprache Englisch
Identifikator ISSN: 2045-2322
KITopen-ID: 1000099249
HGF-Programm 43.21.04 (POF III, LK 01) Molecular Engineering
Weitere HGF-Programme 46.11.01 (POF III, LK 01) Computational Science and Mathematical Methods
Erschienen in Scientific reports
Verlag Nature Research
Band 9
Heft 1
Seiten Art. Nr.: 12424
Bemerkung zur Veröffentlichung Gefördert durch den KIT-Publikationsfonds
Vorab online veröffentlicht am 27.08.2019
Nachgewiesen in Web of Science
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