Bandgap modulation in moiré structures

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A moiré structure is formed of two layers being on top of each other (see below). Moiré structures feature very interesting physical properties. A very intriguing property of moiré structures is that the band gap can vary strongly over the nanometer length scale [1], i.e. the material is a narrow-gap semiconductor and a wide-gap semiconductor simultaneously. In this project, large-scale DFT calculations [2] will be used to study large moiré patterns and the resulting space-local band gap.?This project is suitable for a Master thesis.

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[1]?Shabani et al., Deep moiré potentials in twisted transition metal dichalcogenide bilayers, Nat. Phys. 17, 720-725 (2021).

[2]?T. D. Kühne et al.,?CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations, J. Chem. Phys. 152, 194103 (2020).