Energy-level alignment at organic/inorganic interfaces from first principles: Example of poly(\emph{para}-phenylene) / rock-salt ZnO(100)

Dmitrii Nabok, Benjamin Höffling, Claudia Draxl

By means of full-potential all-electron density-functional theory and many-body perturbation theory, we compute the band alignment at a prototypical hybrid inorganic/organic interf…