Regensburg 2019 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 43: Frontiers of Electronic-Structure Theory: Focus on the Interface Challenge VI (joint session O/CPP/DS/TT)
CPP 43.8: Vortrag
Mittwoch, 3. April 2019, 16:45–17:00, H9
Band-structure effects in vertical layered material heterostructures — •Nicholas D. M. Hine1, Gabriel C. Constantinescu2, Nelson Yeung1, Siow-Mean Loh1, José María Escartín2, Cuauhtemoc Salazar Gonzalez1, and Neil R. Wilson1 — 1Department of Physics, University of Warwick, United Kingdom — 2Cavendish Laboratory, University of Cambridge, 19 JJ Thomson Avenue, Cambridge CB3 0HE, United Kingdom
Controlling the properties of layered material heterostructures is crucial to the success of devices based on the novel capabilities of 2D materials, yet theoretical insight has been limited by the large system sizes required to study rotated, incommensurate interfaces. We use linear-scaling DFT calculations with non-local vdW functionals to explore large-scale models of heterostructures of interest for device applications. Results will be presented for heterostructures including MoS2/MoSe2, MoSe2/WSe2, and other Transition Metal Dichalcogenide pairings, TMDCs with graphene and hBN substrates, and hBN/Phosphorene. Band-structure changes caused by stacking and rotation of the layers are obtained by unfolding the supercell spectral function into the primitive cells, incorporating spin-orbit coupling. Changes in spectral weight and band-structure between the monolayers and heterostructured interfaces show how lattice mismatch (MoS2/MoSe2) or spacer layers (Phosphorene/hBN/Phosphorene) can allow the component monolayers to retain more independence in heterostructures than in homo-stacks. Finally, applying electric fields allows the behaviour of gated structures to be predicted and explained.