Ab Initio Modelling of g-ZnO Deposition on the Si (111) Surface
Alzhanova A. Mastrikov Y. Yerezhep D.
July 2024Multidisciplinary Digital Publishing Institute (MDPI)
Journal of Composites Science
2024#8Issue 7
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.
Ab initio , adsorbed , computational modelling , DFT , material properties , nanoclusters , Si , VASP , ZnO
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Faculty of Physics and Technology, Department of Technical Physics, L.N. Gumilyov Eurasian National University, 2 Satpayev Str., Nur-Sultan, 010000, Kazakhstan
Institute of Solid State Physics, University of Latvia, Riga, 1001-1084, Latvia
Institute of Energy and Mechanical Engineering, Satbayev University, Almaty, 050040, Kazakhstan
Faculty of Physics and Technology
Institute of Solid State Physics
Institute of Energy and Mechanical Engineering
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