For the last two decades, dye-sensitized solar cell (DSSC) technology has been challenging solid-state photovoltaics for solar energy conversion into electricity. Remarkably performances have been recently achieved with conventional n-type DSSCs, thanks to great experimental and theoretical efforts devoted to understanding and tuning the n-DSSC materials properties and functions [1]. The research on p-type DSSC, instead, is still in its infancy and, so far, their poor performances have hindered the foreseen development of tandem cells, i.e. solar cells with a photo-anode (from n-DSSC) and a photo-cathode (from p-DSSC) [2]. A deeper and more comprehensive understanding of structure-property-function relationships in photocathode device is thus crucial for further advancements in this field.In this contribution, we will discuss our first-principles study on a prototypical photocathode made of nickel oxide and a Coumarin dye (C343) [3]. We will analyze the NiO(100) clean and defective surface, we will address the structures and the energetics of three different anchoring groups on the NiO surface, with and without the presence of nickel vacancies. Then, we will discuss the full coumarin-NiO system and we will highlight how their electronic features are affected by their mutual interaction.Our quantum-mechanical analyses of the p-DSSC model will provide new insights on the dye-electrode interphase, paving the route to an effective, rational design of new and better performing p-DSSCs. [1] Hagfeldt, A. et al. Chem. Rev., 2010 , 110, 6595�6663[2] Odobel, F. et al. Acc. Chem. Res., 2010 , 43, 1063�1071[3] Morandeira, A. et al. J. Phys. Chem. C, 2008 , 112, 9530�9537

Ab initio study of p-type dye-sensitized solar cells: Effects of different anchoring groups on the electronic features of dye-NiO interphase

247th National Meeting (2014)

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