Atomistic Investigation of the Solid–Liquid Interface between the Crystalline Zinc Oxide Surface and the Liquid Tetrahydrofuran Solvent

Zinc oxide is typically used as an electron acceptor in the preparation of hybrid solar cells. Such hybrids are, in many cases, synthesized from solutions. In this work, we investigate the possible persistence of solvent tetrahydrofuran molecules at the interface with zinc oxide by means of atomistic simulations based on model potentials and density functional theory calculations. We found a strong interaction between the solvent and the zinc oxide that leads to the formation of an ordered layer of tetrahydrofuran molecules bound to the zinc oxide substrate.