Thermoelectric transport in molecular crystals driven by gradients of thermal electronic disorder.

Autor:	Elsner J; Department of Physics and Astronomy and Thomas Young Centre, University College London, London WC1E 6BT, UK., Xu Y; Cavendish Laboratory, University of Cambridge, Cambridge, CB3 0HE, UK., Goldberg ED; Cavendish Laboratory, University of Cambridge, Cambridge, CB3 0HE, UK., Ivanovic F; Department of Physics and Astronomy and Thomas Young Centre, University College London, London WC1E 6BT, UK., Dines A; Department of Physics and Astronomy and Thomas Young Centre, University College London, London WC1E 6BT, UK., Giannini S; Department of Physics and Astronomy and Thomas Young Centre, University College London, London WC1E 6BT, UK.; Institute for the Chemistry of OrganoMetallic Compounds, National Research Council (ICCOM-CNR), I-56124 Pisa, Italy., Sirringhaus H; Cavendish Laboratory, University of Cambridge, Cambridge, CB3 0HE, UK., Blumberger J; Department of Physics and Astronomy and Thomas Young Centre, University College London, London WC1E 6BT, UK.
Jazyk:	angličtina
Zdroj:	Science advances [Sci Adv] 2024 Oct 25; Vol. 10 (43), pp. eadr1758. Date of Electronic Publication: 2024 Oct 23.
DOI:	10.1126/sciadv.adr1758
Abstrakt:	Thermoelectric materials convert a temperature gradient into a voltage. This phenomenon is relatively well understood for inorganic materials but much less so for organic semiconductors (OSs). These materials present a challenge because the strong thermal fluctuations of electronic coupling between the molecules result in partially delocalized charge carriers that cannot be treated with traditional theories for thermoelectricity. Here, we develop a quantum dynamical simulation approach revealing in atomistic detail how the charge carrier wave function moves along a temperature gradient in an organic molecular crystal. We find that the wave function propagates from hot to cold in agreement with the experiment, and we obtain a Seebeck coefficient in good agreement with experimental measurements that are also reported in this work. Detailed analysis reveals that gradients in thermal electronic disorder play an important role in determining the magnitude of the Seebeck coefficient, opening unexplored avenues for the design of OSs with improved Seebeck coefficients.
Databáze:	MEDLINE
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