Published in
Royal Society of Chemistry, Journal of Materials Chemistry C Materials for optical and electronic devices, 33(9), p. 10851-10864, 2021
DOI: 10.1039/d1tc01511g
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Understanding the structural and charge transport property relationships for a variety of merocyanine single-crystals: a bottom up computational investigation
Journal article published in 2021 by
Nora Gildemeister,
Gaetano Ricci,
Lukas Böhner,
Jörg M. Neudörfl,
Dirk Hertel,
Frank Würthner 
,
Fabrizia Negri ,
Klaus Meerholz,
Daniele Fazzi
,
Fabrizia Negri ,
Klaus Meerholz,
Daniele Fazzi
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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.