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Issue 3, 2020
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Identifying high-mobility tetracene derivatives using a non-adiabatic molecular dynamics approach

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Abstract

The search for conductive soft matter materials with significant charge mobility under ambient conditions has been a major priority in organic electronics (OE) research. Alkylated tetracenes are promising cost-effective candidate molecules that can be synthesized using wet chemistry methods, resulting in columnar single crystals with pronounced structural stability at and above room temperature. A remarkable characteristic of these materials is the capability of tuning the tetracene core intracolumnar stacking pattern and the crystal melting point via the side chain length and type modifications. In this study, we examine the performance of a series of alkylated tetracenes as hole conducting materials using a novel atomistic simulation technique that allows us to predict both the charge transport mechanism and mobilities. Our simulations demonstrate that molecular wires of alkylated tetracenes are capable of polaronic hole conduction at room temperature, with mobility values ranging up to 21 cm2 V−1 s−1, thus rendering such materials a highly promising choice for flexible OE applications. As regards the charge transfer robustness, two promising tetracene derivatives are identified with the capability of seamless inter-wire polaron delocalization, alleviating possible transfer bottlenecks due to local molecular defects. Our findings suggest that alkylated tetracenes offer an attractive route towards flexible columnar OE materials with unprecedented hole mobilities.

Graphical abstract: Identifying high-mobility tetracene derivatives using a non-adiabatic molecular dynamics approach

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Supplementary files

Article information


Submitted
25 Sep 2019
Accepted
21 Nov 2019
First published
27 Nov 2019

This article is Open Access

J. Mater. Chem. C, 2020,8, 1054-1064
Article type
Paper

Identifying high-mobility tetracene derivatives using a non-adiabatic molecular dynamics approach

O. G. Ziogos, S. Giannini, M. Ellis and J. Blumberger, J. Mater. Chem. C, 2020, 8, 1054
DOI: 10.1039/C9TC05270D

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