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Regensburg 2019 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 39: Poster Tuesday: 2D Materials

O 39.9: Poster

Dienstag, 2. April 2019, 18:00–20:00, Poster D

Ab initio study of light-switchable properties of azobenzene-functionalized MoS2 — •Helena Osthues and Nikos Doltsinis — Institute of Solid State Theory, Westfälische Wilhelms-Universität, 48149 Münster, Germany

The optical and electronic properties of multilayer molybdenum disulfide and other transition metal dichalcogenides (TMDCs) crucially depend on the interlayer spacing and, in general, on the surrounding dielectric medium [1]. We investigate layered two-dimensional materials which can reversibly alter their properties by exploiting the photoinduced E-Z isomerisation of covalently attached azobenzene chromophores.

In the present study, the stability of different functionalizations is analysed, and the photoswitching mechanism is studied using excited state ab initio molecular dynamics based on time-dependent density functional theory (TDDFT). The band structure and the absorption spectrum of the 2D structures are treated within the many-body perturbation theory in the GW approximation using a perturbative LDA+GdW approach [2] to take into account the variations in polarization and dielectric screening.

[1] Splendiani, A. Nano Lett. 2010, 10, 1271.

[2] Rohlfing, M. Phys. Rev. B 2010, 82, 205127.

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