CRC 951/2: Surface-Selective Functionalization of Inorganic Semiconductors (SP A04)


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.
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.


Principal investigators
Heimel, Georg Dr. (Details) (Structure, Dynamics and electronic Properties of Molecular Systems)

Duration of project
Start date: 07/2015
End date: 06/2019

Research Areas
Theoretical Condensed Matter Physics

Last updated on 2022-19-11 at 04:05