NNC RK Bulletin

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A THEORETICAL STUDY FROM FIRST PRINCIPLES OF THE MODIFICATION OF BARIUM TITANATE BY CARBON
(2025-07-14)
B. M. Satanova
;
Fatima U. Abuova
;
Eugene A. Kotomin
;
Aisulu U. Abuova
;
S. A. Nurkenov
Structures based on atomic thin carbon and created by combining two or more graphene-like materials with alternating oxide perovskites change the properties of the source materials and a material with new hybrid properties is formed, which in turn will be a prerequisite for the design of Functional Materials and nanostructures. Strong covalent bonds provide the surface stability of 2D crystals, and the connection between the different layers is mediated by Van der Waalst interaction. Heterostructures based on carbon materials and nanostructured ferroelectric perovskites, including barium titanate, ferromagnetic (La2/3Sr1/3MnO3, SrRuO3), alternating metal oxides are promising for the development of new multifunctional materials for memory cells, quantum computer elements, Li-ion battery anodes, photocatalysts, supercapacitors, transistors, sensor materials, solar cells, fuel cells, electrochromic devices. The paper examines the influence of the density functional theory method on the structural and energy properties of the carbon mixture on the surface of BaTiO3, which is theoretically important for catalytic purposes, in combination with the pseudopotential method of plane-waves in basis. Based on the theory of density functionality, the process of adsorption of barium titanate as a result of modification with carbon atoms with a gradual increase in concentration on a TiO2 – terminating (001) surface, pure and doped with carbon atoms, was studied. The most effective locations on the TiO2 – terminating (001) surface were the “top Ti” locations, and the state density was determined when the concentration of carbon was increased in the order of the graphene structure from 0.125 to 0.75 in the distribution of each TiO2, and the width of the Forbidden Zone was reduced by 0.27−2 eV compared to the pure surface for the considered structures. The adsorption energy was −0.5 eV for atomic oxygen adsorbed near the energy efficient location defined for carbon on a clean surface, and −2.12 eV for Molecular. For atomic oxygen adsorbed on a carbon −doped surface, the adsorption energy was reduced by −0.2 eV, and for Molecular − by −0.4 eV.
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AB-INITIO CALCULATIONS OF THE RHODIUM-DOPED (001) SURFACE OF THE RHOMBOHEDRAL PHASE BaTiO3
(2024-06-30)
Zh. Ye. Zakiyeva
;
Talgat M. Inerbaev
;
Aisulu U. Abuova
;
Fatima U. Abuova
;
N. A. Merali
The advancement of effective, durable, and economically viable photocatalytic systems aimed at solar-driven water splitting into hydrogen and oxygen represents a strategically vital pathway for future fuel and chemical production from renewable sources. Water splitting is a promising strategy for the sustainable production of renewable hydrogen and for addressing the global energy and environmental crisis. However, the large-scale application of this method is limited by the low efficiency and high cost of solar water splitting systems. The search for economical, efficient, and stable photocatalysts is crucial in the development of solar water splitting technologies. Perovskite-based photocatalysts have recently attracted considerable attention for use in solar water splitting processes due to their simple structure and flexible composition. BaTiO3 is a promising photocatalyst because of its adjustable electronic structure. Initially considered a poor photocatalyst due to its wide band gap, this material has become the focus of various strategies aimed at reducing the band gap. In this paper, we study the effect of Rh doping on the electronic structure of the (001) BaTiO3 perovskite surface. Theoretical results show that Rh atoms can occupy both sites simultaneously, or only Ti sites, or Ba sites. The electronic structure was modeled for two conditions. When Rh atoms occupy one Ba position and one Ti position, the electronic structure shows the presence of an acceptor level within the band gap above the Fermi level, effectively reducing the band gap of the material.
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