First-principles quantum Monte Carlo study of charge-carrier mobility in organic molecular semiconductors

Author:

Ostmeyer Johann1ORCID,Nematiaram Tahereh2ORCID,Troisi Alessandro1ORCID,Buividovich Pavel1ORCID

Affiliation:

1. University of Liverpool

2. University of Strathclyde

Abstract

We present a first-principles numerical study of charge transport in a realistic two-dimensional tight-binding model of organic molecular semiconductors. We use the hybrid Monte Carlo (HMC) algorithm to simulate the full quantum dynamics of phonons and either single or multiple charge carriers without any tunable parameters. We introduce a number of algorithmic improvements, including efficient Metropolis updates for phonon fields based on analytical insights, which lead to negligible autocorrelation times and allow sub-per-mille precisions to be reached at a low computational cost of O(1) CPU hours. Our simulations produce charge-mobility estimates that are in good agreement with experiments and that also justify the phenomenological transient localization approach. Published by the American Physical Society 2024

Funder

STFC

CRC 1639 NuMeriQS

European Research Council

Publisher

American Physical Society (APS)

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