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

5 Scopus citations


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 μhusing 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
StatePublished - Jun 23 2022

Bibliographical note

Funding Information:
This research was supported by the Department of Energy, Basic Energy Sciences, Award DE-SC0010419, including salary for D.V., M.D., L.S.R.C., and A.J.M. This research used resources of the National Energy Research Scientific Computing Center (NERSC), a DOE Office of Science User Facility supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. The INS spectrum was measured at the Spallation Neutron Source, a DOE Office of Science User Facility operated by the Oak Ridge National Laboratory, partly supported by LLNL under Contract DE-AC52-07NA27344. J.E.A. was supported by the National Science Foundation, under cooperative agreement No. 1849213. T.N. and A.T. acknowledge the financial support from ERC (PoC grant No. 403098).

Publisher Copyright:
© 2022 American Chemical Society. All rights reserved.

ASJC Scopus subject areas

  • Materials Science (all)
  • Physical and Theoretical Chemistry


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