Strain and electronic properties at the van der Waals interface of phosphorus/boron nitride heterobilayers

Baptiste Bienvenu, Hakim Amara, François Ducastelle, and Lorenzo Sponza
Phys. Rev. B 102, 035415 – Published 9 July 2020

Abstract

We study the mechanical and electronic properties of heterobilayers composed of black phosphorus (BP) on hexagonal boron nitride (hBN) and of blue phosphorus (Pblue) on hBN by means of ab initio density functional theory. Emphasis is put on how the stress applied on the constituent layers impact their structural and electronic properties. For this purpose, we adopt a specific scheme of structural relaxation which allows us to distinguish between the energy cost of distorting each layer and the gain in stacking them together. In most cases we find that the BP tends to contract along the softer armchair direction, as already reported for similar structures. This contraction can attain up to 5% of strain, which might deteriorate its very good transport properties along the armchair direction. To prevent this, we propose a twisted-bilayer configuration where the largest part of the stress applies on the zigzag axis, resulting in a lower impact on the transport properties of BP. We also investigated a Pblue/hBN bilayer. A peculiar hybridization between the valence states of the two layers lets us suggest that electron-hole pairs excited in the bilayer will exhibit a mixed character, with electrons localized solely in the Pblue layer and holes spread onto the two layers.

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  • Received 23 April 2020
  • Revised 22 June 2020
  • Accepted 24 June 2020

DOI:https://doi.org/10.1103/PhysRevB.102.035415

©2020 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Baptiste Bienvenu1,2, Hakim Amara1,3, François Ducastelle1, and Lorenzo Sponza1

  • 1Laboratoire d'Etude des Microstructures, ONERA-CNRS, UMR104, Université Paris-Saclay, BP 72, 92322 Châtillon Cedex, France
  • 2DEN - Service de Recherches de Métallurgie Physique (SRMP), CEA Saclay, France
  • 3Université de Paris, Laboratoire Materiaux et Phenomenes Quantiques, CNRS, F-75013, Paris, France

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Vol. 102, Iss. 3 — 15 July 2020

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