Abstract
The molecular photo-cell is a single molecular donor-acceptor complex attached to electrodes and subject to external illumination. Besides the obvious relevance to molecular photo-voltaics, the molecular photo-cell is of interest being a paradigmatic example for a system that inherently operates in out-of-equilibrium conditions and typically far from the linear response regime. Moreover, this system includes electrons, phonons and photons, and environments which induce coherent and incoherent processes, making it a challenging system to address theoretically. Here, using an open quantum systems approach, we analyze the non-equilibrium transport properties and energy conversion performance of a molecular photo-cell, including both coherent and incoherent processes and treating electrons, photons, and phonons on an equal footing. We find that both the non-equilibrium conditions and decoherence play a crucial role in determining the performance of the photovoltaic conversion and the optimal energy configuration of the molecular system.
Highlights
The molecular photo-cell is a single molecular donor-acceptor complex attached to electrodes and subject to external illumination
We propose a formalism to study non-equilibrium transport in molecular junctions, and use it to investigate a model for the molecular photo-cell, a single molecular donor-acceptor complex attached to electrodes and subject to external illumination
In Summary, we have proposed a novel formalism to study nonequilibrium quantum transport in molecular junctions, and applied it to investigate a minimal model of PV energy conversion in ideal, single-molecule PV cells
Summary
The Molecular Photo-Cell: Quantum Transport and Energy Conversion at Strong Non-Equilibrium. Using an open quantum systems approach, we analyze the non-equilibrium transport properties and energy conversion performance of a molecular photo-cell, including both coherent and incoherent processes and treating electrons, photons, and phonons on an equal footing. We find that this quantum interference effect persists even when incoherent D-A transfer is included (cD–A 5 1012 s21 as in Fig. 4), and an substantial increase of gmx , 30% is observed by varying w (dotted line)
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