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In a first-principles study based on many-body perturbation theory, weanalyze the optical excitations of azobenzene-functionalized SAMs withincreasing packing density and different terminations, considering forcomparison the corresponding gas-phase molecules and dimers. The intermolecularcoupling increases with the density of the chromophores independently of thefunctional groups. The intense $\pi\rightarrow\pi^*$ resonance that triggersphoto-isomerization is present in the spectra of isolated dimers and dilutedSAMs, but it is almost completely washed out in tightly packed architectures.Intermolecular coupling is partially inhibited by mixing differentlyfunctionalized azobenzene derivatives, in particular when large groups areinvolved. In this way the excitation band inducing the photo-isomerizationprocess is partially preserved and the effects of dense packing partlycounterbalanced. Our results suggest that a tailored design ofazobenzene-functionalized SAMs, that optimizes the interplay between thepacking density of the chromophores and their termination, can lead tosignificant improvements in the photo-switching efficiency of these systems.

Understanding effects of packing and chemical terminations on the optical excitations of azobenzene-functionalized self-assembled monolayers