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

Abstract

We study the mechanical and electronic properties of heterobilayers composed of black phosphorus (BP) on hexagonal boron nitride (hBN) and of blue phosphorus (${\mathrm{P}}_{\mathrm{blue}}$) 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 ${\mathrm{P}}_{\mathrm{blue}}$/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 ${\mathrm{P}}_{\mathrm{blue}}$ layer and holes spread onto the two layers.