Quantitative hole mobility simulation and validation in substituted acenes

Daniel Vong, Tahereh Nematiaram, Makena A, Dettmann, Tucker L. Murrey, Lucas S. R. Cavalcante, Sadi M. Gurses, Dhanya Radhakrishnan, Luke L. Daemen, John E. Anthony, Kristie J. Koski, Coleman X. Kronawitter, Alessandro Troisi, Adam J. Moulé

Research output: Contribution to journalArticlepeer-review

8 Citations (Scopus)
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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.
Original languageEnglish
Pages (from-to)5530–5537
Number of pages8
JournalJournal of Physical Chemistry Letters
Issue number24
Early online date13 Jun 2022
Publication statusPublished - 23 Jun 2022


  • organic semiconductors
  • phonon validation
  • inelastic neutron scattering


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