The project is aimed at studying processes occurring at various stages of nanoparticle formation (nucleation, growth, and formation of final crystals) using “wet” chemistry methods (precipitation, sol-gel, hydrothermal and solvothermal synthesis, polyol synthesis, etc.).

The composition of the reaction medium, the procedure for mixing the starting reagents, and the temperature regime of synthesis are considered as the simplest and most effective factors for obtaining nanoparticles with unmodified surfaces and suitable for directed regulation of the occurring processes.

To characterize the obtained nanoparticles, a complex of physico-chemical methods is used, allowing the determination of morphological and structural parameters, including parameters of the elementary cell and crystallite size, size and shape of nanoparticles, surface composition, the number of oxygen vacancies and defects, as well as the zone structure and density of electronic states. The data analysis of the system’s evolution is carried out, including using computational experiments based on an original approach to assessing interactions of the forming solid phase with components of the reaction medium.

During the project implementation, a modular approach to regulating nanoparticle parameters by directed changes in the values of factors controlling the studied processes is developed. The influence of morphological and structural parameters of nanoparticles on their functional characteristics (photocatalytic, sorption, thermal, antibacterial, optical, etc.) is studied, and the relationship «composition-structure-property» is established.

In recent years, an increasing number of studies have shown that defects play a crucial role in regulating the properties of wide bandgap semiconductors. They influence the photocatalytic and photoluminescent, electrical, electrochemical, and magnetic properties of semiconductors. This has led to the emergence of a new term – «defect-related properties».

Research in this field is aimed at developing methods for determining the quantity of defects of various types in wide bandgap semiconductors, approaches to regulating this parameter by varying synthesis conditions, studying the functional properties of the obtained samples (including those with practical significance), and establishing the relationship between «type, nature, and quantity of defects – specific value of functional property», including through computational approaches.

One of the rapidly evolving directions in inorganic materials science is the regulation of the band structure of inorganic wide bandgap semiconductor and dielectric nanopowders, which determines their optical and electrical properties, including colour, photocatalytic and luminescent characteristics, conductivity type, and interaction with radiation of different wavelengths. To achieve this regulation, it is promising (and widely researched) to introduce additional electrons or holes into the matrix of dielectrics or wide bandgap semiconductors through anionic (oxygen substitution) or cationic (metal atom substitution) doping.

However, despite the extremely widespread use of doping processes for obtaining semiconductor materials with controlled band structures, there is still no general understanding of the sequence of steps required to obtain specific characteristics for a particular matrix.

Of all nano-objects, nanoparticles exhibit the greatest number of morphological (particle size and shape, surface composition) and structural (unit cell dimensions, crystallite size, atomic arrangement, band structure) parameters; they can vary with slight changes in synthesis conditions, which in turn leads to changes in functional properties.

To address this issue, we comprehensively investigate doping processes in matrices of various natures (tin dioxide, bismuth oxide, hydroxyapatite, zinc oxide, etc.), develop and test approaches to obtaining samples with different morphological and structural parameters, and establish the influence of individual parameters and their combination on the functional properties of the material.

Over the past 20 years, there has been a significant amount of research dedicated to Pickering emulsions (emulsions stabilized by solid particles) due to their potential applications in various practical devices and materials development. Stabilizer particles can have both organic (synthetic and natural polymers) and inorganic (nanoparticles of wide bandgap semiconductors, dielectrics, magnetic nanoparticles) nature. While the former have been actively studied and applied in the food industry and cosmetology for a long time, interest in the latter has been growing only in the last decade.

The project aims to identify the parameters of inorganic nanoparticles that affect the stability, droplet size, and rheological properties of Pickering emulsions; to study this influence using chemical and computational approaches; and to develop approaches for predicting these parameters for targeted material design.

The project adopts a comprehensive approach, including a chemical component, during which a large amount of experimental data is obtained, and a theoretical component, in which a computational approach to describing emulsions stabilized by nanoparticles of various shapes is developed based on identified dependencies.

Establishing the mechanisms of formation of materials consisting of individual structural units with specified functionality, and parameters influencing the processes occurring, is an extremely important area of chemical materials science from both practical and fundamental points of view. Functional properties of materials are mainly studied in combination, without distinguishing the contributions made by individual functional units and their structural organization. However, identifying these contributions and the parameters influencing them will allow a better understanding of the processes occurring during material formation and, within certain limits, regulate the functional properties of the end product.

Composite nanomaterials can be used as sorbents for water purification, highly efficient (photo)catalysts, or for bone tissue regeneration.

Understanding and establishing the relationship between the functional properties of individual structural units, their organization, and the final functional characteristics of the material is a fundamental problem in chemical materials science. Solving this problem will allow the creation of new nanomaterials with improved properties and a wide range of applications.

Core-shell nanoparticles consist of a layered structure of two or more inorganic compounds. The material properties are determined either by a combination of the functionalities of the core and shell or by heterojunctions at their interface. For example, contrast agents based on magnetite nanoparticles have their surface protected from oxidation by a shell made of biocompatible materials, while tin dioxide nanoparticles with a thin shell of a wide-bandgap semiconductor exhibit photocatalytic activity in visible light.

Hybrid materials based on nanoparticles typically involve nanostructures whose surface is chemically bonded with organic molecules (modifiers), imparting properties such as hydrophobicity or sorption characteristics.

Variations in the composition, thickness, and crystallinity of the shell or the nature and quantity of the modifier on the surface allow for extensive manipulation of material properties.

Despite the widespread use of such materials, the influence of the shell or modifier on their functional properties remains inadequately researched. Therefore, the steps necessary to obtain materials with desired properties are not fully understood.

In our group, we are developing general approaches to control shell parameters, modification procedures, and determination of the modifier’s location on the nanoparticle surface. Additionally, we are developing novel algorithms for creating core-shell nanoparticles and hybrid materials to purposefully regulate their functional properties.