Abstract
Relativistic TDDFT calculations have been performed employing a novel computational approach to evaluate the impact of spin-orbit coupling (SOC) in the optical and photovoltaic properties of panchromatic Ru(II) dyes for dye-sensitized solar cells (DSCs). The employed computational setup accurately reproduces the optical properties of the investigated dyes, allowing an assessment of the factors responsible for the varying SOC with the dye metal-ligand environment. While for the prototypical panchromatic black dye sensitizer a negligible SOC effect is found, the SOC-induced spectral broadening calculated for the recently reported DX1 dye partly enhances the light-harvesting efficiency and consequently the photocurrent generation in DSCs based on this dye.
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