Universität zu Köln

Brueckner, Charlotte, Wuerthner, Frank, Meerholz, Klaus ORCID: 0000-0001-7450-4672 and Engels, Bernd (2017). Structure-Property Relationships from Atomistic Multiscale Simulations of the Relevant Processes in Organic Solar Cells. I. Thermodynamic Aspects. J. Phys. Chem. C, 121 (1). S. 4 - 26. WASHINGTON: AMER CHEMICAL SOC. ISSN 1932-7455

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Abstract

Interface structures of a variety of molecular p-type semiconductors in heterojunction with fullerene C-60 were generated in molecular dynamic simulations. Using the dimer method (i.e., dimers were used as the quantum-mechanical system) along with a continuum salvation approach and macroscopic electric fields, energetic profiles of the interfaces of organic solar cells (OSCs) were calculated. Several important loss mechanisms, such as exciton trapping, charge trapping, and interfacial charge-transfer traps, were observed. Structure-property relationships were established. They reveal that apart from the molecular orientation and dipolarity, molecular size is an important parameter that influences potential loss mechanisms.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Brueckner, Charlotte UNSPECIFIED UNSPECIFIED UNSPECIFIED Wuerthner, Frank UNSPECIFIED UNSPECIFIED UNSPECIFIED Meerholz, Klaus UNSPECIFIED orcid.org/0000-0001-7450-4672 UNSPECIFIED Engels, Bernd UNSPECIFIED UNSPECIFIED UNSPECIFIED
URN:	urn:nbn:de:hbz:38-242554
DOI:	10.1021/acs.jpcc.6b06755
Journal or Publication Title:	J. Phys. Chem. C
Volume:	121
Number:	1
Page Range:	S. 4 - 26
Date:	2017
Publisher:	AMER CHEMICAL SOC
Place of Publication:	WASHINGTON
ISSN:	1932-7455
Language:	English
Faculty:	Faculty of Mathematics and Natural Sciences
Divisions:	Faculty of Mathematics and Natural Sciences > Department of Chemistry > Institute of Physical Chemistry
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language OPEN-CIRCUIT VOLTAGE; CHARGE-TRANSFER STATES; AMORPHOUS MOLECULAR MATERIALS; NONLINEAR-OPTICAL PROPERTIES; DIFFERENTIAL-OVERLAP; INTERMEDIATE NEGLECT; PHOTOVOLTAIC CELLS; CRYSTAL-STRUCTURE; P-TYPE; DONOR/ACCEPTOR INTERFACE Multiple languages Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary Multiple languages
Refereed:	Yes
URI:	http://kups.ub.uni-koeln.de/id/eprint/24255