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O: Fachverband Oberflächenphysik

O 80: Organic Molecules on Inorganic Substrates: Electronic, Optical and Other Properties I

O 80.3: Vortrag

Donnerstag, 20. März 2025, 11:00–11:15, H4

First-Principles Modeling of Mixed-Dimensional Heterostructures: A Path Forward — •Jannis Krumland and Caterina Cocchi — Carl von Ossietzky Universität Oldenburg

Inorganic/organic interfaces between transition-metal dichalcogenides and organic adsorbates are promising candidates for future opto-electronic applications, leveraging and combining the unique strengths of the two different types of materials. The first-principles description of such interfaces, however, remains challenging because methods based on density-functional theory are unreliable for their simulation [1]. This is a result of the mixed dimensionality of the interface, with molecules being zero-dimensional while surfaces are two-dimensional. The mixed dimensionality moreover poses challenges in the analysis of the results, as molecules are usually described in terms of energy levels, whereas surfaces are characterized by band structures. Here, we present a methodological study establishing pragmatic yet accurate simulation approaches for the calculation of energy-level alignments [2]. In addition, we highlight unfolding techniques as a key tool for gaining a deeper understanding of the interactions and hybrid-state formation occurring at such interfaces [3].

[1] J. Krumland and C. Cocchi, Phys. Stat. Sol. A 221, 2300089 (2024)

[2] J. Krumland and C. Cocchi, J. Phys. Chem. Lett. 15, 5350-5358 (2024)

[3] J. Krumland and C. Cocchi, Electron. Struct. 3, 044003 (2021)

Keywords: Transition-Metal Dichalcogenides; Phthalocyanine Molecules; Density-Functional Theory; Band Unfolding