Abstract:
Recent studies show that zinc oxide (ZnO) nanostructures have promising potential as
an absorbing material. In order to improve the optoelectronic properties of the initial system, this
paper considers the process of adsorbing multilayer graphene-like ZnO onto a Si (111) surface. The
density of electron states for two- and three-layer graphene-like zinc oxide on the Si (111) surface
was obtained using the Vienna ab-initio simulation package by the DFT method. A computer model
of graphene-like Zinc oxide on a Si (111)-surface was created using the DFT+U approach. One-,
two- and three-plane-thick graphene-zinc oxide were deposited on the substrate. An isolated cluster
of Zn3O3 was also considered. The compatibility of g-ZnO with the S (100) substrate was tested,
and the energetics of deposition were calculated. This study demonstrates that, regardless of the
possible configuration of the adsorbing layers, the Si/ZnO structure remains stable at the interface.
Calculations indicate that, in combination with lower formation energies, wurtzite-type structures
turn out to be more stable and, compared to sphalerite-type structures, wurtzite-type structures form
longer interlayers and shorter interplanar distances. It has been shown that during the deposition of
the third layer, the growth of a wurtzite-type structure becomes exothermic. Thus, these findings
suggest a predictable relationship between the application method and the number of layers, implying
that the synthesis process can be modified. Consequently, we believe that such interfaces can be
obtained through experimental synthesis.
