Modeling of molecular photocells : application to two-level photovoltaic system with electron-hole interaction

Nematiaram, Tahereh and Anghel-Vasilescu, Petrutza and Asgari, Asghar and Ernzerhof, Matthias and Mayou, Didier (2016) Modeling of molecular photocells : application to two-level photovoltaic system with electron-hole interaction. Journal of Chemical Physics, 145. pp. 1-8. 124116. ISSN 0021-9606 (https://doi.org/10.1063/1.4963335)

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Abstract

We present a novel simple model to describe molecular photocells where the energy conversion process takes place by a single molecular donor-acceptor complex attached to electrodes. By applying quantum scattering theory, an open quantum system method, the coherent molecular photocell is described by a wave function. We analyze photon absorption, energy conversion, and quantum yield of a molecular photocell by considering the effects of electron-hole interaction and non-radiative recombination. We model the exciton creation, dissociation, and subsequent effects on quantum yield in the energy domain. We find that depending on the photocell structure, the electron-hole interaction can normally decrease or abnormally increase the cell efficiency. The proposed model helps to understand the mechanisms of molecular photocells, and it can be used to optimize their yield

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