Solid state dye-sensitized and perovskite solar cells have been under the spotlight due to high efficiency and stability compared to their liquid state counterparts. Modeling is playing a crucial role in understanding the involved materials, namely TiO2, perovskites, dyes, hole transport materials (HTMs) and their interdependencies in defining the underlying device functioning mechanism. Here I present the salient features of Cu(II) complexes used as dyes and HTMs in DSC devices. Moreover the Cu(I)/Cu(II) systems are compared to the Co(II)/Co(III) redox couples. A notable role of rigidification of the metal coordination sphere is highlighted both for cobalt and copper-based complexes, the latter clearly showing a role of counterions in coordinating the metal upon oxidation. The different behavior of cobalt and copper salts is notably related to the known propensity of Cu(II) complexes to undergo a Jahn-Teller distortion due to the partial occupation of the metal eg shell leading from a potential change from 4- to 5-coordinate sphere. This different behavior is related to a potentially higher reorganization energy in copper complexes, possibly related to retarded recombination of injected electrons and oxidized HTM.

Modeling copper-based dyes and hole-transporting materials for dye-sensitized solar cells

2019 Fall National Meeting

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