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DS: Fachverband Dünne Schichten
DS 3: 2D Materials and their Heterostructures I (joint session DS/HL)
DS 3.4: Vortrag
Montag, 17. März 2025, 15:45–16:00, H3
Interactions Between Two-Dimensional Crystals and Molecules via Density Functional Theory — •Stefan Wolff1, Xin Chen2, Tobias Dierke1, and Janina Maultzsch1 — 1Department of Physics, Chair of Experimental Physics, Friedrich-Alexander-Universität Erlangen-Nürnberg — 2Institute of Chemistry and Biochemistry, Freie Universität Berlin
The unique properties of two-dimensional (2D) materials can be modified through chemical functionalization, driven by their interactions with functional groups or molecules. Density functional theory (DFT) calculations are employed to investigate non-covalent functionalization of bilayer graphene with 1,4,5,8,9,11-hexaazatriphenylenehexacarbonitrile (HATCN) molecules. The interactions between the graphene layers and the HATCN molecules play a significant role in determining the functionalization behavior, which depends on the stacking arrangement. Locally stacked regions within the moiré lattice of twisted bilayer graphene (tBLG) play a crucial role for functionalization. Consequently, the moiré pattern of tBLG can serve as a template to control the degree of functionalization. Furthermore, laser-triggered covalent functionalization of molybdenum disulfide (MoS2) enables the fabrication of patterned 2D heterostructures with phenyl-based interface linkers. Through DFT calculations, various potential binding motifs and their associated optical properties are predicted. Calculations of reaction energies and Raman modes provide insights into the likelihood of different reaction pathways and the structures they yield.
Keywords: 2D materials; Density functional theory; Functionalization; Bilayer graphene; Transition metal dichalcogenides