Universität zu Köln

Gildemeister, Nora, Ricci, Gaetano, Boehner, Lukas, Neudoerfl, Jorg M., Hertel, Dirk, Wuerthner, Frank, Negri, Fabrizia ORCID: 0000-0002-0359-0128, Meerholz, Klaus and Fazzi, Daniele ORCID: 0000-0002-8515-4214 (2021). Understanding the structural and charge transport property relationships for a variety of merocyanine single-crystals: a bottom up computational investigation. J. Mater. Chem. C, 9 (33). S. 10851 - 10865. CAMBRIDGE: ROYAL SOC CHEMISTRY. ISSN 2050-7534

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Abstract

Merocyanines consist of electronic donor (D) and acceptor (A) subunits connected via a methine bridge. They are highly polar organic pi-conjugated molecules investigated for their self-assembly and optoelectronic properties. The accurate description of their structure-property relationships remains challenging. We report a comprehensive analysis modelling intra- and inter-molecular charge transport parameters for a library of merocyanines featuring different D/A combinations and lateral substituents. We found that constrained DFT correctly assesses the molecular and electronic structure in single crystals. The most effective charge transport pathways were identified and charge carrier mobilities were computed. We analyzed a large variety of single crystals highlighting the impact of alkyl substituents and casting conditions, drawing clear structure vs. charge transport relationships. Our modelling suggests that hole transport is maximized when dipolar molecules are packed in slipped not centrosymmetric pairs, arranged in 2D interconnected architectures. Computed and experimental charge mobilities for single crystals are in good agreement.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Gildemeister, Nora UNSPECIFIED UNSPECIFIED UNSPECIFIED Ricci, Gaetano UNSPECIFIED UNSPECIFIED UNSPECIFIED Boehner, Lukas UNSPECIFIED UNSPECIFIED UNSPECIFIED Neudoerfl, Jorg M. UNSPECIFIED UNSPECIFIED UNSPECIFIED Hertel, Dirk UNSPECIFIED UNSPECIFIED UNSPECIFIED Wuerthner, Frank UNSPECIFIED UNSPECIFIED UNSPECIFIED Negri, Fabrizia UNSPECIFIED orcid.org/0000-0002-0359-0128 UNSPECIFIED Meerholz, Klaus UNSPECIFIED UNSPECIFIED UNSPECIFIED Fazzi, Daniele UNSPECIFIED orcid.org/0000-0002-8515-4214 UNSPECIFIED
URN:	urn:nbn:de:hbz:38-589222
DOI:	10.1039/d1tc01511g
Journal or Publication Title:	J. Mater. Chem. C
Volume:	9
Number:	33
Page Range:	S. 10851 - 10865
Date:	2021
Publisher:	ROYAL SOC CHEMISTRY
Place of Publication:	CAMBRIDGE
ISSN:	2050-7534
Language:	English
Faculty:	Unspecified
Divisions:	Unspecified
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language BOND-LENGTH ALTERNATION; DENSITY-FUNCTIONAL THEORY; ELECTRONIC EXCITATIONS; ORGANIC SEMICONDUCTORS; REORGANIZATION ENERGY; CYANINE LIMIT; HARTREE-FOCK; SOLAR-CELLS; SOLID-STATE; DYE STACKS Multiple languages Materials Science, Multidisciplinary; Physics, Applied Multiple languages
URI:	http://kups.ub.uni-koeln.de/id/eprint/58922