Luminescent solar concentrators (LSCs) rely on highly fluorescent materials to absorb sunlight and concentrate most of the resulting fluorescence to its edges by internal reflection. The photoactive elements are organic dyes or luminescent nanoparticles, dispersed in a transparent polymer matrix. The solar radiation is transmitted to photovoltaic cells at its edge, even with a cloudy sky. To get a high efficiency, the chromophores used in the LSC must have a high optical stability, a strong quantum yield and a large Stokes shift to limit the auto-absorption phenomena. In order to choose the most suitable candidates, a screening procedure is needed, which can be greatly accelerated with a notable cost reduction by mean of computational spectroscopy.In order to support the molecular characterization process, a tool has been developed to simulate vibrational and vibrationally-resolved electronic spectra with support for different levels of accuracy (reduced-dimensionality, approximated models) and theory (harmonic, anharmonic using the second-order perturbation theory). The so-called virtual spectrometer[1] offers a flexible and versatile solution, easy to use by non-specialists but supporting a wide range of options to tailor its behavior for complex simulations. We will illustrate some of those features while following the protocol we adopted to choose the best photochemical candidates among derivatives of p-phenylene-linked bis-imidazoles. In order to have an efficient process, the computational cost must be kept at a satisfying level, using approximated methods. This requires to first evaluate the reliability of different approaches with respect to more accurate ones, which is done on a sample of reference systems. Finally, the best candidates can be studied in more details and proposed for experimental analysis.[1]. V. Barone, A. Baiardi, M. Biczysko, J. Bloino, C. Cappelli, F. Lipparini, Phys. Chem. Chem. Phys. 2012, 14, 12404

Definition of a computational protocol for the characterization of chromophores in the design of solar cells

248th National Meeting (2014)

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