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INTERNSHIP of 3 to 6 monts (1st semester 2021) f ... (No replies)

1 month ago
sponza 1 month ago

SUBJECT: The control at the nanometric scale of the composition and morphology of materials permitted the discovery of new structural, electronic and chemical properties which are crucial in many recent applications. Among nanostructures, 2D materials crystallise in atomic-thickness layers. Since the first exfoliations of graphene (Gr), the family of the 2D materials have been growing and it counts now many members, like the hexagonal boron nitride (hBN) or chalcogenides.
Owing to their extreme thinness, 2D materials often present electronic properties very different from those of their bulk homologues. Moreover, they are strongly influenced by the interaction with the near surroundings, for instance, by modifications of the supporting substrate or by the number of stacked layers. Lateral 2D heterostructures consist in connecting two different 2D materials side-by-side, permitting to combine several properties within a single bidimensional system. Obviously the properties of these structures stem from the interface effects arising at the edges of the connected sheets.
In this context, the family of heterostructures considered in this internship will focus on hBN and/or Gr layers. In order to study theoretically these systems, we will elaborate a mixed approach which combines analytical and numerical tight-binding models to ab-initio simulations. The latter will be done on simple systems to be used as reference for the parametrisation of the tight-binding models. In this way, it will become possible to study through tight-binding more realistic larger systems, possibly with defects at the interface.

CONTACT: [email protected]

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Ab initio (from electronic structure) calculation of complex processes in materials