Current projects    

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"Design of low-dimensional nanomaterials for artificial photosynthesis"

Russian Science Foundation , project 21-73-20183

2021-2024

Leader : Popov Zakhar

Abstract: Artificial photosynthesis is a chemical process that biomimizes the natural process of photosynthesis to convert sunlight, water, and carbon dioxide into carbohydrates and oxygen. The term artificial photosynthesis is commonly used to refer to any scheme for capturing and storing energy from sunlight in the chemical bonds of a fuel (solar fuel). The proposed study is aimed at finding new materials for the photocatalytic splitting of water with the formation of hydrogen and oxygen. 

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"Novel 0D/2D heterostructures for photonics, sensoric and catalytic application"

Russian Science Foundation, project 21-73-10238

2021-2024

Leader : Dmitry Kvashnin

Abstract: Two-dimensional nanomaterials represent a promising platform for creating materials that have the potential to be used in a wide range of applications: optics, sensorics, catalysis. An obstacle to the widespread use of newly synthesized two-dimensional nanomaterials of various chemical compositions is their low stability in the environment under normal conditions. An alternative to the search for new low-dimensional structures can be the functionalization of the known structures of metal dichalcogenides (TMDs) and two-dimensional forms of carbon, such as graphene and its derivatives (graphene oxide (GO), reduced graphene oxide) in order to impart the desired properties to them. Thus, it is possible not only to increase their stability in the environment, but also to significantly improve their characteristics. 

The project is aimed at finding new scalable approaches for functionalizing the surface of two-dimensional nanomaterials with organic molecules to discover promising coatings not only to protect materials from degradation under the influence of environmental conditions, but also to endow this material and the entire new heterostructure obtained with a unique set of necessary properties for potential use in industry.

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"Search and study of new two-dimensional materials for use as biochemical sensors"

RFBR, project 20-53-05009 Arm_a

2021-2022

Leader: Popov Zakhar

Abstract: The focus of scientific interests in the field of low-dimensional nanostructures is increasingly shifting towards those two-dimensional materials, the synthesis of which is possible only in laboratory conditions. This is due to the fact that most of the two-dimensional materials that can be obtained from crystalline materials of natural origin with a layered structure (graphene, transition metal dichalcogenides, etc.) have already been extensively studied. Theoretical approaches to predicting and studying new materials can significantly reduce the time spent on experimental synthesis and research of materials that are promising for use in electronics, catalysis, and sensorics.

The search for new low-dimensional materials with a high specific surface area and high sensitivity for sensing is an extremely difficult task from an experimental point of view. To accelerate the process of searching for new materials in this project, it is proposed to use the methods of theoretical materials science.

"Development of an effective approach for calculating the piezoelectric properties of nanomaterials"

Grants of the President of the Russian Federation

2021-2022

Leader: Dmitry Kvashnin

Abstract: At present, the effect of the influence of point defects on the appearance of piezoelectricity in low-dimensional materials is still not studied. In addition, there are a number of limitations that impede the development of these studies. All of them are associated with the lack of effective methods for predicting piezoelectric coefficients. During the implementation of the project, an approach will be developed to assess the dependence of the arising electric polarization along the selected directions, based only on the atomic geometry of the nanostructure. For this, a database of changes in local dipole moments on bonds in nanostructures under mechanical deformations will be collected, based on multiple results of calculations using the theory of the electron density functional. The proposed approach will first be tested on a known material - hexagonal boron nitride, after which it will be used to study the effects of point defects on the appearance of the piezoelectric effect in graphene.

 

  Completed projects    

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"Development of effective methods for modeling the formation of quasi-two-dimensional materials and study of their atmospheric stability"

Russian Science Foundation , project 18-73-10135

2018-2021

Leader : Dmitry Kvashnin

Abstract: The main efforts of modern materials science are aimed at obtaining new materials with promising properties in a controlled way, which requires a deep understanding of the mechanisms of their formation. It is also extremely important to assess the stability of the atomic structure of the obtained materials in the atmosphere. These tasks can be solved by a detailed theoretical analysis using modern methods of computer modeling. This project is devoted to the study of a recently discovered class of materials - two-dimensional films, many of which demonstrate unique properties.
Thus, the project proposes to develop an effective method that allows solving such important problems of materials science as (i) understanding the processes of formation of two-dimensional nanostructures on substrates of various compositions; (ii) control of atmospheric stability of 2D nanostructures.
In the first part of the project, the development, adaptation and expansion of the evolutionary algorithm will be carried out.  for modeling the formation of low-dimensional nanostructures on substrates. For the first time, the new method will make it possible to effectively predict the crystal structure of low-dimensional materials (2D films from one and several layers  and planar heterostructures based on them) of arbitrary composition, consisting of more than 2 types of atoms, on various substrates, depending on external parameters (temperature, pressure). At the moment, such studies are not carried out in the world.
In the second part of the project, it is proposed to study the atmospheric stability of materials predicted at the first stage of the project, namely to study the process of defect formation in their structure under the influence of various molecular groups contained in the atmosphere. Possible ways to stabilize two-dimensional materials in case of their instability under normal conditions will be determined. This study is fundamentally important for the further development of 2D materials science, since it will allow us to determine promising structures that can operate for a long time in electronic devices.

Publications

1. Peto J., Ollar T., Vancso P., Popov Z.I., Magda G.Z., Dobrik G., Hwang C., Sorokin P.B., Tapaszto L. Spontaneous doping of the basal plane of MoS2 single layers through oxygen substitution under ambient conditions Nature Chemistry, 10,1246-1251 (2018), doi: 10.1038/s41557-018-0136-2

2. Péter Vancsó, Zakhar I. Popov, János Pető, Tamás Ollár, Gergely Dobrik, József S. Pap, Chanyong Hwang, Pavel B. Sorokin, and Levente Tapasztó Transition metal chalcogenide single-layers as an active platform for single atom catalysis ACS Energy Letters, 8, 4, 1947-1953 (2019), doi: 10.1021/acsenergylett.9b01097

3. Alexander G. Kvashnin, Dmitry G. Kvashnin & Artem R. Oganov Novel Unexpected Reconstructions of (100) and (111) Surfaces of NaCl: Theoretical Prediction Scientific Reports, 9,14267-14275 (2019), doi: 10.1038/s41598-019-50548-8

4. Sukhanova E.V., Popov Z.I., Kvashnin D.G. Theoretical Study of the Electronic and Optical Properties of a Heterostructure Based on PTCDA Organic Semiconductor and MoSe2 JETP Letters, (2020), doi: 10.31857/S123456782011004X

5. Kseniya A. Tikhomirova, Christian Tantardini, Ekaterina V. Sukhanova, Zakhar I. Popov, Stanislav A. Evlashin*, Mikhail A. Tarkhov, Vladislav L. Zhdanov, Alexander A. Dudin, Artem R. Oganov, Dmitry G. Kvashnin, and Alexander G. Kvashnin Exotic Two-Dimensional Structure: The First Case of Hexagonal NaCl The Journal of Physical Chemistry Letters, 11, 3821-3827 (2020), doi: 10.1021/acs.jpclett.0c00874

6. Sukhanova E.V., Kvashnin D.G., Popov Z.I., Induced Spin Polarization in Graphene via Interaction with Halogen Doped MoS2 and MoSe2 Monolayers by DFT Calculations Nanoscale, 12, 23248 - 23258 (2020), doi: 10.1039/D0NR06287A