From monomer sequence to charge mobility in semiconductor polymers via model reduction Suryoday Prodhan, Rex Manurung and Alessandro Troisi University of Liverpool, UK In search of high charge-carrier mobility polymeric systems, it is essential to establish the connection between chemical structures and transport properties of conjugated polymers. In this talk, we will present an efficient model reduction scheme which retains the crucial chemical details of the polymer chains and facilitates bridging the knowledge gap while bypassing the cumbersome task of computing the mobility from first-principles calculations. The scheme is developed considering the chemical space of 36 state-of-the-art copolymers which comprises 33 unique monomer moieties and more than 150 monomer pairs and is general enough to be adopted with a choice of charge dynamics methodologies, thus providing a tool for assessing high mobility polymers in a modular way. Employing this reduced model, intra-chain charge mobilities in the above-mentioned polymers are calculated within the hopping description and a quantitative correlation between charge-carrier mobility and localization length at the carrier band-edge is determined.
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© The Author(s), 2023
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