Universität zu Köln

Ricci, Gaetano ORCID: 0000-0003-0181-2513, Canola, Sofia, Dai, Yasi ORCID: 0000-0002-4508-7547, Fazzi, Daniele ORCID: 0000-0002-8515-4214 and Negri, Fabrizia ORCID: 0000-0002-0359-0128 (2021). Impact of Fluoroalkylation on the n-Type Charge Transport of Two Naphthodithiophene Diimide Derivatives. Molecules, 26 (14). BASEL: MDPI. ISSN 1420-3049

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Abstract

In this work, we investigate two recently synthesized naphthodithiophene diimide (NDTI) derivatives featuring promising n-type charge transport properties. We analyze the charge transport pathways and model charge mobility with the non-adiabatic hopping mechanism using the Marcus-Levich-Jortner rate constant formulation, highlighting the role of fluoroalkylated substitution in alpha (alpha-NDTI) and at the imide nitrogen (N-NDTI) position. In contrast with the experimental results, similar charge mobilities are computed for the two derivatives. However, while alpha-NDTI displays remarkably anisotropic mobilities with an almost one-dimensional directionality, N-NDTI sustains a more isotropic charge percolation pattern. We propose that the strong anisotropic charge transport character of alpha-NDTI is responsible for the modest measured charge mobility. In addition, when the role of thermally induced transfer integral fluctuations is investigated, the computed electron-phonon couplings for intermolecular sliding modes indicate that dynamic disorder effects are also more detrimental for the charge transport of alpha-NDTI than N-NDTI. The lower observed mobility of alpha-NDTI is therefore rationalized in terms of a prominent anisotropic character of the charge percolation pathways, with the additional contribution of dynamic disorder effects.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Ricci, Gaetano UNSPECIFIED orcid.org/0000-0003-0181-2513 UNSPECIFIED Canola, Sofia UNSPECIFIED UNSPECIFIED UNSPECIFIED Dai, Yasi UNSPECIFIED orcid.org/0000-0002-4508-7547 UNSPECIFIED Fazzi, Daniele UNSPECIFIED orcid.org/0000-0002-8515-4214 UNSPECIFIED Negri, Fabrizia UNSPECIFIED orcid.org/0000-0002-0359-0128 UNSPECIFIED
URN:	urn:nbn:de:hbz:38-589583
DOI:	10.3390/molecules26144119
Journal or Publication Title:	Molecules
Volume:	26
Number:	14
Date:	2021
Publisher:	MDPI
Place of Publication:	BASEL
ISSN:	1420-3049
Language:	English
Faculty:	Unspecified
Divisions:	Unspecified
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language THIN-FILM TRANSISTORS; ORGANIC SEMICONDUCTORS; HIGH-PERFORMANCE; MOLECULAR SEMICONDUCTORS; ELECTRONIC COUPLINGS; NAPHTHALENE DIIMIDE; LATTICE-VIBRATIONS; RECENT PROGRESS; CHANNEL; MOBILITY Multiple languages Biochemistry & Molecular Biology; Chemistry, Multidisciplinary Multiple languages
URI:	http://kups.ub.uni-koeln.de/id/eprint/58958