Theory of opto-electronic excitations and excitation dynamics at hybrid inorganic/organic interfaces (B11)

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We are aiming at an in-depth understanding of level alignment, electronic structure, optical excitations and excitation dynamics in hybrid materials, consisting of π-conjugated molecules and transition metal dichalcogenides (TMDCs). To reach these goals, we will carry out and go beyond state-of-the-art theoretical approaches, employing many-body perturbation theory interlinked with density-functional theory. Special emphasis will be placed on the impact of spin-orbit interaction, vibrational coupling and substrates on level alignment and optical spectra.