Preprint Article Version 1 This version is not peer-reviewed

Tying Together Multiscale Calculations for Charge Transport in P3HT: Structural Descriptors, Morphology, and Tie-Chains

Version 1 : Received: 15 November 2018 / Approved: 19 November 2018 / Online: 19 November 2018 (07:09:55 CET)

A peer-reviewed article of this Preprint also exists.

Miller, E.D.; Jones, M.L.; Jankowski, E. Tying Together Multiscale Calculations for Charge Transport in P3HT: Structural Descriptors, Morphology, and Tie-Chains. Polymers 2018, 10, 1358. Miller, E.D.; Jones, M.L.; Jankowski, E. Tying Together Multiscale Calculations for Charge Transport in P3HT: Structural Descriptors, Morphology, and Tie-Chains. Polymers 2018, 10, 1358.

Journal reference: Polymers 2018, 10, 1358
DOI: 10.3390/polym10121358

Abstract

Evaluating new, promising organic molecules to make next-generation organic optoelectronic devices necessitates the evaluation of charge carrier transport performance through the semi-conducting medium. In this work, we utilize quantum chemical calculations (QCC) and kinetic Monte Carlo (KMC) simulations to predict the zero-field hole mobilities of ~100 morphologies of the benchmark polymer poly(3-hexylthiophene), with varying simulation volume, structural order, and chain-length polydispersity. Morphologies with monodisperse chains were generated previously using an optimized molecular dynamics force-field and represent a spectrum of nanostructured order. We discover that a combined consideration of backbone clustering and system-wide disorder arising from side-chain conformations are correlated with hole mobility. Furthermore, we show that strongly interconnected thiophene backbones are required for efficient charge transport. This definitively shows the role "tie-chains" play in enabling mobile charges in P3HT. By marrying QCC and KMC over multiple length- and time-scales, we demonstrate that it is now possible to routinely probe the relationship between molecular nanostructure and device performance.

Subject Areas

organic photovoltaics; charge transport; semi-empirical; kinetic Monte Carlo

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