Résumé:
II
Abstract
In this Master's thesis, the structural, electronic and optical properties of
hexagonal boron nitride (hBN) in its two-dimensional (2D) form were calculated.
For this, we used by simulation the VASP code which is based on the density
function theory (DFT). The potential for exchange and correlation has been
treated in the local density approximation (LDA), the generalized gradient
approximation (GGA), and the generalized gradient approximation plus van der
Waals interaction (GGA+ vdW).
For the structural properties, the lattice parameter a of our two-
dimensional structure has been theoretically calculated and shown to agree with
the experimental parameter. The distances of the bonds of the monolayer
and thê angles were also calculated.
For the electronic properties, we calculated the band structures, the total
density of states and the partial densities of states and on one showed in
particular that our material is a direct wide gap semiconductor, contrary to its
3D structure. which presents an indirect band gap.
Finally, we calculated the optical properties of our material, its
absorbance, its reflectance and its transmittance for incident photons whose
energy varies from 0 eV to 20 eV.
