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Interfacial ultrafast electron migration processes are simulated in finitecluster models of dye-sensitized solar cells within a single active electronapproach. Initially, three different donor-acceptor $\pi$-conjugated dyessupported on colloidal titania clusters are compared from the perspective oftheir optical and electronic properties. The potential performance of the modelsolar cell devices for charge migration processes is predicted from a staticperspective. For this purpose, parameter-free expressions for state-resolvedinjection times and currents are established and evaluated for the threesystems. A broadband laser excitation promoting the excited states in thevisible region initiates the electron migration process. The evolution of theelectronic wave packet is analyzed with a density-based toolset including theelectronic yields partitioned for characteristic fragments of the modelcomplexes and the time-dependent one-electron density for distinctive timesteps in the dynamics. On the one hand, these reveal a microscopic picture forthe mechanistic pathway of the charge migration and on the other hand, theyvalidate the results from the time-independent analysis concerning thephotovoltaic efficiency.

Comparison of Donor-Acceptor $\pi$-Conjugated Dyes in Model Solar Cells: A Study of Interfacial Ultrafast Electron Migration