Computing redox potentials for dyes used in p‐type dye‐sensitized solar cells

Abstract

AbstractUsing density functional theory, we evaluate the redox potentials of inorganic dyes (hole injectors) used in the p‐type dye sensitized solar cells. First, the theoretical level has been benchmarked for a prototypical case, by carefully considering all aspects of the model (basis set, pseudopotential, functional, solvent model, and thermodynamic cycle). This allowed to pinpoint a simple yet efficient approach providing theoretically converged values. In a second step, our results are compared to available experimental data for a series of recently synthesized ruthenium dyes differing by their anchoring group. As most theoretical investigations up to now have been focussed on n‐type dyes and therefore on oxidation potentials, the proposed approach is a step toward a more rational design of both p‐type and tandem dye‐sensitized solar cell devices. © 2012 Wiley Periodicals, Inc.