Zdeshchyts A. Electronic properties of hybrid nanostructures

The object of study is hybrid nanostructures. The purpose and objectives of the study. The purpose of the dissertation is to determine the physical parameters in the transformation of the architecture of hybrid nanostructures, by calculating the electronic density using a software tool. Research Methods: The methods of electronic density functional theory and pseudopotential were applied according to the first principles, which were implemented in the form of an efficient and easy-to-use authoring computer program. Scientific novelty of the obtained results: 1. The band gap (0.082 eV) in the nanostructure, which is composed only of carbon nanotubes placed between the silicon films, is reduced to the value of 0.012 eV when supplemented with polyparaphenylene fiber. 2. The band gap of graphene or graphene oxide structures and ZnO bilayer film fragments is sensitive to the orientation of ZnO both relative to the plane of graphene and graphene oxide. With a certain arrangement of the components of the structure, the band gap disappears. Hybrid structures made of graphene and ZnO are more energetically advantageous to form with the oxygen atomic plane ZnO returned to graphene. 3. The band gap of nanocellulose decreases almost 2 times when supplemented with other structural materials: the plane of graphene, copper nanoclusters. In mechanical compression of the composite, the valence band decreases. Practical value: production of ZnO / Gr / ZnO thin-film structures, namely optimization of component placement in the hybrid's internal architecture; manufacturing of mechanical sensors based on crystalline nanocellulose. It is established that the electronic properties of hybrid composite structures based on nanocrystalline cellulose and graphene zinc or graphene oxide can be controlled by changing the distance between the layers of the composite components that occur during mechanical compression.