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PhD position on Optical and Electronic Propertie ... (No replies)
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Modelling the electronic and optical properties of 2D heterostructures
Controlling the composition and the morphology of materials at the nanoscale paved the way to the emergence of novel structural, electronic and chemical properties which are at the basis of several recent technological advances. Among nanostructures, 2D materials are a class of materials which crystallise in layers of atomic thickness. Since the discovery of graphene in the 2000s, the family of 2D materials grew of new members like the hexagonal boron nitride (hBN), the black phosphorus (BP), dichalcogenides (MoS2, MoTe2, WSe2, …) and others.
Owing to their extreme thinness, 2D materials often present electronic properties differing strongly from those of their bulk analogues. Moreover, they heavily influenced by interactions with the surrounding environment and they may change a lot as effect of modifications of the substrate, or variations of their thickness. The interest of 2D heterostructures relies precisely on this strong dependence. These systems are formed by stacking layers of different 2D materials (van der Waals heterostructures) or by connecting them side-by-side (lateral heterostructures). These procedures allow one to combine many properties inside a single system and tune them in a controlled fashion with the intent of engineer specific features for applied technologies or fundamental research.
Atomistic simulations of such systems should reach considerable sizes. In order to predict the properties of such large systems, we will devise a mixed approach which combines analytic and numerical developments in the tight-binding formalism with ab-initio simulations. These will be carried out on simple reference systems, with the intent of establishing quantitative benchmarks for the parametrisation of the tight-binding models. This will make possible to tackle large-size systems like realistic heterostructures. More precisely, the project will be about the investigation of the effects of the surrounding environment (substrate, stacking sequence,…) on the electronic and optical properties (luminescence spectra, electron energy loss spectroscopy, absorption) of 2D heterostructures, including effects beyond the simple dielectric screening.
Part of this work will couple to targeted measures, performed by experimental teams within internal and external collaborations (including the European project Flagship Graphene).
Institution: ONERA
Department: Laboratoire d’étude des Microstructures (LEM)
Place: Châtillon (île-de-France)
Contact: lorenzo.sponza AT onera.fr
Director: Attaccalite Claudio (CINaM, Université Marseille – CNRS)