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MM: Fachverband Metall- und Materialphysik
MM 22: Interface Controlled Properties, Nanomaterials and Microstructure Design III
MM 22.4: Vortrag
Dienstag, 19. März 2024, 11:00–11:15, C 230
Electronic properties of transition metal dichalcogenide nanowrinkles — •Stefan Velja1, Jannis Krumland2, and Caterina Cocchi1,2 — 1Institute of Physics, Carl von Ossietzky Universität Oldenburg — 2Department of Physics and IRIS Adlershof, Humboldt-Universität zu Berlin
Mechanical deformations in transition metal dichalcogenide monolayers can appear both spontaneously and artificially, giving rise to structures such as nanowrinkles or nanobubbles. Such deformations have been observed to harbor localized electron states, a known prerequisite for single-photon emission, triggering theoretical studies attempting to explain these phenomena. However, fully quantum-mechanical insight given by ab initio calculations is still missing to date.
We model one-dimensional MoSe2 nanowrinkles by applying uniaxial compressive strain with increasing magnitude in the plane of the monolayer. We analyze their structural properties highlighting the effects of coexisting local domains of tensile and compressive strain in the same system. We find that the electronic properties are driven by the curvature rather than strain: band gaps vary moderately in size compared to flat counterparts and remain direct: in contrast, the spatial distribution of the frontier states is affected by strain. We finally discuss transport properties through the inspection of effective masses and their correlation with wave-function distributions, showing the excellent perspectives for these systems as active components for (opto)electronic devices.
Keywords: transition metal dichalcogenide; 2D materials; density functional theory; strain; curvature