SKM 2023 – scientific programme

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HL: Fachverband Halbleiterphysik

HL 7: Poster I

HL 7.5: Poster

Monday, March 27, 2023, 13:00–15:00, P2/EG

In silico tuning the properties of inorganic-organic hybrid systems — •Mohammed El Amine Miloudi and Oliver Kühn — Institute of Physics, Rostock University, Albert-Einstein-Str. 23-24 18059 Rostock

Two-dimensional (2D) materials are expanding the range of processes that can be studied in two dimensions as well as in van der Waals (vdW) heterostructures. Integrating organic molecules into these systems has enormous potential because nature offers a finite number of 2D materials. Still, an almost unlimited range of molecules can be tailored and synthesized with predictable properties. Organic compounds are widely known for their high absorption with low mobility and charge stability, whereas inorganic compounds have comparatively low absorption with excellent charge transport properties. Thus, the formation of vdW heterostructures that combines an inorganic compound with organic molecules potentially offers the advantages of both. Molybdenum disulfide (MoS2), one of the transition-metal dichalcogenides (TMDs), is one of the most exciting 2D semiconductors holding promises for potential applications in transistors, optoelectronics, and catalysis. Perylenes are widely used dyes whose optical properties can be tuned by chemical modification of the perylene core. Here we report on a systematic study of the structural, electronic, and optical properties of MoS2/perylene hybrid systems by means of density functional theory. Using different perylenes (perylene orange, perylene diimide, and perylene red) highlights the extent to which property tuning can be achieved in the hybrid system.