Structural and electronic properties of polymer-silicon semiconductor heterojunctions using hybrid functionals

Combining organic and inorganic components to form semiconductor heterostructures provides the basis for an enormous number of potential optoelectronic device designs. We report here on the use of hybrid-DFT calculations to study the structural and electronic properties of semiconductor interfaces between silicon and pi-conjugated polymers. Using large supercells and exact-exchange-corrected hybrid functionals, we explore different attachment motifs for polymer monolayers, as well as the role of screening, in particular in the context of predicting semiconductor band-offsets.