CRC 951 I: HIOS - First-principles design of functional inorganic/organic semiconductor interfaces (Project A4)

Methods of first-principles electronic-structure theory will be employed to design self-assembled monolayers (SAMs) of small organic molecules that are covalently linked to zinc-oxide (ZnO) surfaces. The targeted SAMs serve two purposes. Firstly, they are to efficiently passivate ZnO surfaces and, thus, stabilize their electronic structure against the impact of air and humidity. Secondly, by introducing polar chemical groups or bonds, the envisioned SAMs will permit tuning the work function of ZnO surfaces and, consequently, the energy-level alignment with subsequently deposited organic semiconductors.