SKM 2021 – scientific programme
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HL: Fachverband Halbleiterphysik
HL 5: 2D semiconductors and van der Waals heterostructures I (joint session HL/DS)
HL 5.4: Talk
Monday, September 27, 2021, 14:30–14:45, H4
Hybridization between monolayer transition-metal dichalcogenides and conjugated molecular adsorbants — •Jannis Krumland1 and Caterina Cocchi1,2 — 1Humboldt-Universität zu Berlin — 2Carl von Ossietzky Universität Oldenburg
We present a first-principles study on electronic hybridization in inorganic-oraganic interfaces composed of monolayer transition-metal dichalcogenides (TMDCs; molybdenum and tungsten disulfide and diselenide) and exemplary carbon-conjugated molecules such as pyrene and perylene. By means of band-structure unfolding techniques applied to hybrid density-functional theory calculations including spin-orbit coupling, we achieve an intuitive and clear description of electronic interaction between the inorganic and organic components of the heterostructures. From atom-projected band structures, we are able to rationalize the strong mixing between the valence states of the TMDC and the molecular orbitals. We additionally clarify why the highest occupied orbital couples with the TMDC bands only very weakly, regardless of the composition of the interface. The proposed analysis based on band structure unfolding lends itself for computationally efficient and yet reliable predictions of electronic interactions in more complex hybrid interfaces including larger molecules harvesting visible radiation.