On the Origin of Gap States in Molecular Semiconductors-A Combined UPS, AFM, and X-ray Diffraction Study

Electronic states within the HOMO-LUMO gap of organic semiconductors play a key role in the energy level alignment of substrate-organic and organic-organic interfaces and therefore are a defining parameter for device functionality and efficiency. They are thought to result from structural defects influencing the specific environment of a molecule. Varying the substrate temperature for samples grown by molecular beam deposition, we are able to control their density. Using atomic force microscopy and X-ray scattering techniques, we can differentiate defects depending on their length scale and effective direction. Comparison of the respective defect density with the density of gap states, measured directly via ultra-low-background ultraviolet photoelectron spectroscopy, enables to correlate structural and electronic properties for different prototypical organic semiconductors. We investigate the impact of gap states on the energy level alignment and find a direct link between structural defects and the interface dipole.

Automated summary

This study investigates the impact of electronic states within the HOMO-LUMO gap of organic semiconductors on energy level alignment, finding a direct link between structural defects and interface dipoles. It is shown that controlling the density of these electronic states can be achieved by varying defect density, providing insights into how to modulate device functionality and efficiency.