title: Charge transport network dynamics in molecular aggregates.
abstract: Due to the nonperiodic nature of charge transport in disordered systems, generating insight into static charge transport networks, as well as analyzing the network dynamics, can be challenging. Here, we apply time-dependent network analysis to scrutinize the charge transport networks of two representative molecular semiconductors: a rigid n-type molecule, perylenediimide, and a flexible p-type molecule, [Formula: see text] Simulations reveal the relevant timescale for local transfer integral decorrelation to be [Formula: see text]100 fs, which is shown to be faster than that of a crystalline morphology of the same molecule. Using a simple graph metric, global network changes are observed over timescales competitive with charge carrier lifetimes. These insights demonstrate that static charge transport networks are qualitatively inadequate, whereas average networks often overestimate network connectivity. Finally, a simple methodology for tracking dynamic charge transport properties is proposed.
authors.affiliation: Department of Chemistry, Northwestern University, Evanston, IL 60208; NicholasJackson2016@u.northwestern.edu.
authors.forename: Nicholas E
authors.initials: NE
authors.lastname: Jackson
authors.affiliation: Department of Chemistry, Northwestern University, Evanston, IL 60208; Chemical Science and Engineering Division, Argonne National Laboratory, Lemont, IL 60439.
authors.forename: Lin X
authors.initials: LX
authors.lastname: Chen
authors.affiliation: Department of Chemistry, Northwestern University, Evanston, IL 60208;
authors.forename: Mark A
authors.initials: MA
authors.lastname: Ratner
keywords: charge transport; dynamic disorder; molecular semiconductors; network analysis; organic semiconductors