TY - JOUR
T1 - Quantitative Hole Mobility Simulation and Validation in Substituted Acenes
AU - Vong, Daniel
AU - Nematiaram, Tahereh
AU - Dettmann, Makena A.
AU - Murrey, Tucker L.
AU - Cavalcante, Lucas S.R.
AU - Gurses, Sadi M.
AU - Radhakrishnan, Dhanya
AU - Daemen, Luke L.
AU - Anthony, John E.
AU - Koski, Kristie J.
AU - Kronawitter, Coleman X.
AU - Troisi, Alessandro
AU - Moulé, Adam J.
N1 - Publisher Copyright:
© 2022 American Chemical Society. All rights reserved.
PY - 2022/6/23
Y1 - 2022/6/23
N2 - 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.
AB - 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.
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U2 - 10.1021/acs.jpclett.2c00898
DO - 10.1021/acs.jpclett.2c00898
M3 - Article
C2 - 35695809
AN - SCOPUS:85133101277
VL - 13
SP - 5530
EP - 5537
JO - Journal of Physical Chemistry Letters
JF - Journal of Physical Chemistry Letters
IS - 24
ER -