Quantitative hole mobility simulation and validation in substituted acenes

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Vong, Daniel and Nematiaram, Tahereh and Dettmann, Makena A, and Murrey, Tucker L. and Cavalcante, Lucas S. R. and Gurses, Sadi M. and Radhakrishnan, Dhanya and Daemen, Luke L. and Anthony, John E. and Koski, Kristie J. and Kronawitter, Coleman X. and Troisi, Alessandro and Moulé, Adam J. (2022) Quantitative hole mobility simulation and validation in substituted acenes. Journal of Physical Chemistry Letters, 13 (24). 5530–5537. ISSN 1948-7185 (https://doi.org/10.1021/acs.jpclett.2c00898)

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Abstract

Knowledge of the full phonon spectrum is essential to accurately calculate the dynamic disorder (σ) and hole mobility (μh) in organic semiconductors (OSCs). However, most vibrational spectroscopy techniques under-measure the phonons, thus limiting the phonon validation. Here, we measure and model the full phonon spectrum using multiple spectroscopic techniques and predict μh using σ from only the Γ-point and the full Brillouin zone (FBZ). We find that only inelastic neutron scattering (INS) provides validation of all phonon modes, and that σ in a set of small molecule semiconductors can be miscalculated by up to 28% when comparing Γ-point against FBZ calculations. A subsequent mode analysis shows that many modes contribute to σ and that no single mode dominates. Our results demonstrate the importance of a thoroughly validated phonon calculation, and a need to develop design rules considering the full spectrum of phonon modes.

ORCID iDs

Vong, Daniel, Nematiaram, Tahereh ORCID logoORCID: https://orcid.org/0000-0002-0371-4047, Dettmann, Makena A,, Murrey, Tucker L., Cavalcante, Lucas S. R., Gurses, Sadi M., Radhakrishnan, Dhanya, Daemen, Luke L., Anthony, John E., Koski, Kristie J., Kronawitter, Coleman X., Troisi, Alessandro and Moulé, Adam J.;
  • Item type:Article
    ID code:83917
    Dates:
    Date
    Event
    23 June 2022
    Published
    13 June 2022
    Published Online
    9 June 2022
    Accepted
    Subjects:Science > Chemistry
    Department:Faculty of Science > Pure and Applied Chemistry
    Depositing user: Pure Administrator
    Date deposited:30 Jan 2023 10:02
    Last modified:11 Nov 2024 13:45
    URI:https://strathprints.strath.ac.uk/id/eprint/83917
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