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We provide a simple scheme for predicting the electronic structure ofvan-der-Waals bound systems, based on the mere knowledge of the electronicstructure of the subunits. We demonstrate this with the example ofnano-peapods, consisting of polythiophene encapsulated in single-wall carbonnanotubes. Using density functional theory we disentangle the contributions tothe level alignment. The main contribution is shown to be given by theionization potential of the polymer inside the host, which, in turn isdetermined by the curvature of the tube. Only a small correction arises fromcharge redistributions within the domains of the constituents. Polarizationeffects turn out to be minor due to the cylindrical geometry of the peapods andtheir dielectric characteristics. Our findings open a perspective towardsdesigning opto-electronic properties of such complex materials.

Predicting the electronic structure of weakly interacting hybrid systems: The example of nanosized pea-pod structures