Regensburg 2025 – scientific programme
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O: Fachverband Oberflächenphysik
O 80: Organic Molecules on Inorganic Substrates: Electronic, Optical and Other Properties I
O 80.8: Talk
Thursday, March 20, 2025, 12:15–12:30, H4
Contact-dependent electronic properties of anthracene-MoS2 heterostructures — •Hsin-Mei Ho and Peter Kratzer — Faculty of Physics, University of Duisburg-Essen, Lotharstr. 1, 47057 Duisburg, Germany
Flexible nanodevices composed of atomically thin layers have revolutionized fundamental and applied sciences. Based on density functional theory (DFT), we consider the organic-inorganic heterostructures: anthracene molecules adsorbed on monolayer MoS2. Our investigations of the adsorption geometries and the energy band dispersions demonstrate that the contact between the organic and inorganic layers greatly affects the electronic properties. Anthracene thin films give rise to different shifts of the frontier energy levels, and consequently, variations in the band alignments when the molecules are in the perpendicular and parallel orientations on MoS2. As anthracene is known for ordered structures when grown on substrates, we find in the present study that the bandgap of an anthracene film reduces when the interactions between molecules increase. This suggests that how the molecules are packed also plays a critical role. Our study provides detailed insights regarding the advances of oligoacene-TMDs layers for both theoretical and experimental sides.
Keywords: Oligoacenes; MoS2; TMDC; DFT calculations; Heterostructures