Quantitative Hole Mobility Simulation and Validation in Substituted Acenes.

Autor:	Vong D; Department of Materials Science and Engineering, University of California Davis, Davis, California 95616-5270, United States., Nematiaram T; Department of Chemistry, University of Liverpool, L69 7ZD Liverpool, U.K., Dettmann MA; Department of Materials Science and Engineering, University of California Davis, Davis, California 95616-5270, United States., Murrey TL; Department of Materials Science and Engineering, University of California Davis, Davis, California 95616-5270, United States., Cavalcante LSR; Department of Chemical Engineering, University of California Davis, Davis, California 95616-5294, United States., Gurses SM; Department of Chemical Engineering, University of California Davis, Davis, California 95616-5294, United States., Radhakrishnan D; Department of Chemistry, University of California Davis, Davis, California 95616, United States., Daemen LL; Oak Ridge National Lab, Oak Ridge, Tennessee 37831, United States., Anthony JE; University of Kentucky, Lexington, Kentucky 40506-0055, United States., Koski KJ; Department of Chemistry, University of California Davis, Davis, California 95616, United States., Kronawitter CX; Department of Chemical Engineering, University of California Davis, Davis, California 95616-5294, United States., Troisi A; Department of Chemistry, University of Liverpool, L69 7ZD Liverpool, U.K., Moulé AJ; Department of Chemical Engineering, University of California Davis, Davis, California 95616-5294, United States.
Jazyk:	angličtina
Zdroj:	The journal of physical chemistry letters [J Phys Chem Lett] 2022 Jun 23; Vol. 13 (24), pp. 5530-5537. Date of Electronic Publication: 2022 Jun 13.
DOI:	10.1021/acs.jpclett.2c00898
Abstrakt:	Knowledge of the full phonon spectrum is essential to accurately calculate the dynamic disorder (σ) and hole mobility (μ h ) 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 μ h 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.
Databáze:	MEDLINE
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