High-precision Quantum Monte-Carlo study of charge transport in a lattice model of molecular organic semiconductors
P. Buividovich*, J. Ostmeyer and A. Troisi
Pre-published on:
December 05, 2024
Published on:
—
Abstract
We use first-principle Quantum Monte-Carlo (QMC) simulations and numerical exact diagonalization to analyze the low-frequency charge carrier mobility within a simple tight-binding model of molecular organic semiconductors on a two-dimensional triangular lattice. These compounds feature transient localization, an unusual charge transport mechanism driven by dynamical disorder. The challenges of studying the transient localization of charge carriers in the low-frequency/long-time limit from first principles are discussed. We demonstrate that a combination of high-precision QMC data with prior estimates of frequency-dependent charge carrier mobility based on the static disorder approximation for phonon fields allows for improved estimates of mobility in the low-frequency limit. We also point out that a simple relaxation time approximation for charge mobility in organic semiconductors is not consistent with the QMC data. Physical similarities with charge transport in quark-gluon plasma are highlighted.
DOI: https://doi.org/10.22323/1.466.0067
How to cite
Metadata are provided both in "article" format (very similar to INSPIRE) as this helps creating
very compact bibliographies which can be beneficial to authors and
readers, and in "proceeding" format
which is more detailed and complete.