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  • Open Access

Thermoelectric Energy Conversion in Molecular Junctions Out of Equilibrium

R. Tuovinen1,* and Y. Pavlyukh2

  • *Contact author: riku.m.s.tuovinen@jyu.fi
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PRX Energy 4, 043003 – Published 15 October, 2025

DOI: https://doi.org/10.1103/rj3h-8z3g

Abstract

Understanding time-resolved quantum transport is crucial for developing next-generation quantum technologies, particularly in nano- and molecular junctions subjected to time-dependent perturbations. Traditional steady-state approaches to quantum transport are not designed to capture the transient dynamics necessary for controlling electronic behavior at ultrafast timescales. In this work, we present a nonequilibrium Green’s function formalism, within the recently developed iterated generalized Kadanoff-Baym ansatz (iGKBA), to study thermoelectric quantum transport beyond the wide-band limit approximation (WBLA). We employ the Meir-Wingreen formula for both charge and energy currents and analyze the transition from Lorentzian line-width functions to the WBLA, identifying unphysical divergences in the latter. Our results highlight the importance of finite-bandwidth effects and demonstrate the efficiency of the iGKBA approach in modeling time-resolved thermoelectric transport, also providing benchmark comparisons against the full Kadanoff-Baym theory. We exemplify the developed theory in the calculation of time-resolved thermopower and thermoelectric energy conversion efficiency in a cyclobutadiene molecular junction.

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Thermoelectric effects, long used in space applications and scientific instrumentation, are now being explored at nanometer scales and femtosecond timescales. We introduce a computational framework based on non-equilibrium Green's functions to describe time-resolved charge and heat transport in molecular junctions under out-of-equilibrium conditions. The method captures memory effects and allows accurate calculation of energy currents without relying on the wide-band limit approximation for leads.

Benchmarking against Kadanoff-Baym equations shows excellent agreement with significantly reduced computational cost. The formalism yields time-dependent transport coefficients and a transient figure of merit, offering insights relevant for nanoscale thermoelectric optimization. Potential applications include heat management in photodetectors and ultrafast thermoelectric bolometers for qubit readout in quantum computing.

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PRX Energy 4, 043003– Published 15 October, 2025
  • Received 6 June 2025
  • Accepted 22 September 2025
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