Quantum-classical study of charge transport in organic semiconductors with multiple low-frequency vibrational modes
Phys. Rev. B 113, 165108 – Published 6 April, 2026
DOI: https://doi.org/10.1103/3mgx-x6t5
Abstract
Building on the recent success of a quantum-classical method for computing transport properties in the Holstein model with a single phonon mode [P. Mitrić et al., Phys. Rev. B 111, L161105 (2025)], we now assess its reliability in more realistic scenarios involving multiple phonon modes in the Holstein model, as well as single- and multimode Peierls models. For parameters relevant to the prototypical organic semiconductor rubrene, we compute the frequency-dependent charge mobility and find excellent agreement with results from the state-of-the-art hierarchical equations of motion method. These results show that the method, previously validated only for the single-mode Holstein model, preserves quantitative accuracy in substantially more complex and material-relevant regimes. Our microscopic approach complements the phenomenological transient-localization theory and is readily applicable to realistic electron-phonon Hamiltonians.
