Résumé:
In this master’s thesis, we calculated the structural, electronic and
Diachalcogenide transition metal optics in its two-dimensional (2D)
form. THE calculations were performed by simulation using the VASP
code, which uses the Density Functional theory (DFT), in the Gene-
ralized Gradient Approximation (GGA) of exchange-correlation po-
tential for their two parametrization PBE and HSE06. MoSe2 and
WSe2 has been experimentally exfoliated from its crystalline three-
dimensional form . We theoretically calculated the lattice parameter
a of our two-dimensional structure and we showed that it agrees with
the experimental parameter. For the electronic properties, we calcula-
ted the band structures, the total and partial density of states. we
showed in particular that our material is a direct gap semiconductor.
Due to their gap energy, the materials are useful in the photovoltaic
field. Finally, we studied the optical properties of our material for in-
cident photons. We have calculated the real and imaginary parts of
the dielectric function as well as their absorbance.
