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

ABSTRACT: 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 measureme

SUBMITTER: Elsner J 

PROVIDER: S-EPMC11498209 | biostudies-literature | 2024 Oct

REPOSITORIES: biostudies-literature