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The full monolayer of pentacene adsorbed on rutile TiO$_2$(110) provides anintriguing model to study charge-transfer excitations where the opticallyexcited electrons and holes reside on different sides of the internal interfacebetween the pentacene monolayer and the TiO$_2$ surface. In this work weinvestigate the electronic properties of this system with density functionaltheory, and compute its excitonic and optical properties making use of \emph{abinitio} matrix elements. The pentacene molecules are found to lie flat on thesurface, head to tail, and slightly tilted towards the troughs of the oxygenrows of the surface --- in agreement with experiment. Molecular states appearin the band gap of the clean TiO$_2$ surface which enable charge transferexcitations directly from the molecular HOMO to the TiO$_2$ conduction band.The calculated optical spectrum shows a strong polarization dependence anddisplays excitonic resonances corresponding to the charge-transfer states. Wecharacterize the computed excitons by their symmetry and location in k-spaceand use this information to explain the polarization dependence of the opticalspectrum.

Charge transfer states at the interface of the pentacene monolayer on TiO$_2$ and their influence on the optical spectrum