Understanding the structural and charge transport property relationships for a variety of merocyanine single-crystals: a bottom up computational investigation-Reference-Cited by-同舟云学术

Understanding the structural and charge transport property relationships for a variety of merocyanine single-crystals: a bottom up computational investigation

Published:2021 Issue:33 Volume:9 Page:10851-10864
ISSN:2050-7526
Container-title:Journal of Materials Chemistry C
language:en
Short-container-title:J. Mater. Chem. C

Author:

Gildemeister Nora¹,Ricci Gaetano²,Böhner Lukas¹,Neudörfl Jörg M.³,Hertel Dirk¹,Würthner Frank⁴⁵^ORCID,Negri Fabrizia²⁶^ORCID,Meerholz Klaus¹,Fazzi Daniele¹^ORCID

Affiliation:

1. Institut für Physikalische Chemie, Department für Chemie, Universität zu Köln, Greinstr. 4-6, 50939 Köln, Germany

2. Università di Bologna, Dipartimento di Chimica ‘Giacomo Ciamician’, Via F. Selmi, 2, 40126 Bologna, Italy

3. Institut für Organische Chemie, Department für Chemie, Universität zu Köln, Greinstr. 4-6, 50939 Köln, Germany

4. Institut für Organische Chemie, Universität Würzburg, Am Hubland, 97074 Würzburg, Germany

5. Center for Nanosystems Chemistry, Universität Würzburg, Am Hubland, 97074 Würzburg, Germany

6. INSTM UdR Bologna, Via F. Selmi, 2, 40126 Bologna, Italy

Abstract

For a library of single-crystal merocyanines charge percolation pathways and mobilities were computed, matching the experimental data. Hole transport is maximized when molecules pack in slipped not centrosymmetric pairs, arranged in 2D architectures.

Funder

Deutsche Forschungsgemeinschaft

Università di Bologna

Publisher

Royal Society of Chemistry (RSC)

Subject

Materials Chemistry,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2021/TC/D1TC01511G

Reference72 articles.

1. A Unified Description of Linear and Nonlinear Polarization in Organic Polymethine Dyes

2. Solvent Effect on Color, Band Shape, and Charge-Density Distribution for Merocyanine Dyes Close to the Cyanine Limit