Screening semiconducting polymers to discover design principles for tuning charge carrier mobility

Manurung, Rex and Troisi, Alessandro ORCID: 0000-0002-5447-5648 (2022) Screening semiconducting polymers to discover design principles for tuning charge carrier mobility. JOURNAL OF MATERIALS CHEMISTRY C, 10 (38). pp. 14319-14333.

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Official URL: http://dx.doi.org/10.1039/d2tc02527b

Abstract

We employ a rapid method for computing the electronic structure and orbital localization characteristics for a sample of 36 different polymer backbone structures. This relatively large sample derived from recent literature is used to identify the features of the monomer sequence that lead to greater charge delocalization and, potentially, greater charge mobility. Two characteristics contributing in equal measure to large localization length are the reduced variation of the coupling between adjacent monomers due to conformational fluctuations and the presence of just two monomers in the structural repeating units. For such polymers a greater mismatch between the HOMO orbitals of the fragments and, surprisingly, a smaller coupling between them is shown to favour greater delocalization of the orbitals. The underlying physical reasons for such observations are discussed and explicit and constructive design rules are proposed.

Item Type:	Article
Divisions:	Faculty of Science and Engineering > School of Physical Sciences
Depositing User:	Symplectic Admin
Date Deposited:	22 Feb 2023 16:21
Last Modified:	22 Feb 2023 16:21
DOI:	10.1039/d2tc02527b
Open Access URL:	https://doi.org/10.1039/D2TC02527B
Related URLs:	Author Publisher
URI:	https://livrepository.liverpool.ac.uk/id/eprint/3168566