Ab-initio simulation of hydrogenated graphene properties was performed. At present, graphene is considered one of the most promising materials for the formation of new semiconductor devices with good characteristics. Graphene has been the subject of many recent investigations due to its peculiar transport, mechanical and others properties [1]. The chemical modification of graphene named as graphane has recently entered the investigation as a possible candidate to solve problems connected with the lack of a graphene bandgap. Graphane is a compound material consisting of two-dimensional graphene bonded by some atoms of hydrogen. The investigation shows that graphane has the three valley Г-М-K band structure with the Г valley, which has the smallest energy gap between the conductivity zone and the valence zone. The calculation of relative electron masses and non-parabolic coefficients in Г, М and K valleys was performed. Based on the obtained characteristics, it is possible to implement a statistical multi-particle Monte Carlo method to determine the characteristics of electron transfer in heterostructure semiconductor devices. A research on modified graphene structures is important for fundamental science and technological applications in high-speed transistor structures operating in the microwave and very high frequency ranges.

Silicon/zinc oxide heterostructures have shown themselves to be promising for use in photovoltaics. This paper presents the results of modeling the charge properties and currents in a Si/nanosized ZnO particle with different types of conductivity under sunlight irradiation. The simulation was carried out using the Comsol Multiphysics software package. The energy diagrams of the investigated heterostructures were plotted, the charge properties and currents flowing in the structure were investigated, the dependences of the rate of generation of charge carriers on wavelength on the surfaces of silicon, zinc oxide, and at the interface between silicon and zinc oxide, the rate of recombination of charge carriers at various wavelengths of incident radiation was obtained. The regularities of the influence of wavelength of the incident radiation on the charge density and electric potential on the surface of heterostructures have been established. It is shown that the potential on the surface of the p-Si / n-ZnO heterostructure is positive, depends on the wavelength of the incident radiation and reaches the maximum of 0.68 V. For other structures, it is negative and does not depend on the wavelength: n-Si / p-ZnO –0.78 V, p-Si / p-ZnO –0.65 V, n-Si / n-ZnO –0.25 V.

To model spectral characteristics of hybrid metal-organic nanostructures, the extended Mie theory was used, which makes it possible to calculate the extinction efficiency factor (Qext) and the scattering efficiency factor in the near zone (Q_NF) of two-layer spherical particles placed in an absorbing matrix. Two-layer plasmon nanospheres consisting of a metallic core (Ag, Cu) coated with dielectric shells and located into the copper phthalocyanine (CuPc) matrix were considered. The influence of dielectric shell thickness and refractive index on the characteristics of the surface plasmon resonance of absorption (SPRA) was studied. The possibility of the SPRA band tuning by changing the optical and geometrical parameters of dielectric shells was shown. It was established that dielectric shells allow to shift the surface plasmon resonance band of plasmonic  nanoparticles absorption both  to  short-  and  long-wavelength  spectral  range  depending on the relation between shell and matrix refractive indexes.

The two-dimensional circular quantum dot in a double semiconductor heterostructure is simulated by a new axially symmetric smooth potential of finite depth and width. The presence of additional potential parameters in this model allows us to describe the individual properties of different kinds of quantum dots. The influence of the Rashba and Dresselhaus spin-orbit interactions on electron states in quantum dot is investigated. The total Hamiltonian of the problem is written as a sum of unperturbed part and perturbation. First, the exact solution of the unperturbed Schrödinger equation was constructed. Each energy level of the unperturbed Hamiltonian was doubly degenerated. Further, the analytical approximate expression for energy splitting was obtained within the framework of perturbation theory, when the strengths of two spin-orbit interactions are close. The numerical results show the dependence of energy levels on potential parameters.

The geometrical Kosambi–Cartan–Chern approach has been applied to study the systems of differential equations which arise in quantum-mechanical problems of a particle on the background of non-Euclidean geometry. We calculate the geometrical invariants for the radial system of differential equations arising for electromagnetic and spinor fields on the background of the Schwarzschild spacetime. Because the second invariant is associated with the Jacobi field for geodesics deviation, we analyze its behavior in the vicinity of physically meaningful singular points r = M, ∞. We demonstrate that near the Schwarzschild horizon r = M the Jacobi instability exists and geodesics diverge for both considered problems.

Multiparameter analysis of simultaneous optical data for 3D disperse systems (consisted from nano- and/or microparticles of different nature) by information-statistical methods can help to estimate the share of different types of particles in mixtures. At the solution of inverse optical problem for unknown poly-component 3D DS, the comparison of measured parameters with the known ones from the set of mono-component 3D DS can help to identify the component content of the system under study. The approach was tested on the biomineral water mixtures of kaolin clay and bacterium coli bacillus with the help of the program based on the information-statistical theory. To solve the impurity optical recognition tasks, the Base of optical data for 3D DS is needed.

The paper proposes a modification of the diffusion-limited aggregation model to study the properties of a cluster system. A computational experiment to determine the mutual influence of the sticking probability and the volume concentration of particles on the formation of fractal clusters in a cluster system was carried out in accordance  with  the  second-order  orthogonal  central  compositional  plan  (OCCP).  As  a  result of a computational experiment in accordance with the OCCP, an equation was obtained for the dependence of the mass fractal dimension of clusters on the volume of particle concentration and the probability of adhesion of diffusing particles and cluster particles in the adhesion zone. This dependence was obtained in a range of volume concentration of particles from 2 to 5 % and the probability of adhesion of diffusing particles and particles of clusters in the adhesion zone from 0.2 to 1.

The paper presents the methods of development and the results of research on the effectiveness of the seq2seq neural network architecture using Visual Attention mechanism to solve the im2latex problem. The essence of the task is to create a neural network capable of converting an image with mathematical expressions into a similar expression in the LaTeX markup language. This problem belongs to the Image Captioning type: the neural network scans the image and, based on the extracted features, generates a description in natural language. The proposed solution uses the seq2seq architecture, which contains the Encoder and Decoder mechanisms, as well as Bahdanau Attention. A series of experiments was conducted on training and measuring the effectiveness of several neural network models.

This work is devoted to theoretical investigations of Cd1-xMnxS semimagnetic semiconductors (SMSC). The purpose of this work was to calculate the electronic band structure of ideal and defective Cd_{1- x}Mn_xS SMSC in both antiferromagnetic (AFM) and ferromagnetic (FM) phases. Ab initio, calculations are performed in the Atomistix Toolkit (ATK) program within the Density Functional Theory (DFT) and Local Spin Density Approximation (LSDA) on Double Zeta Double Polarized (DZDP) basis. We have used Hubbard U potential U_Mn = 3.59 eV for 3d states for Mn atoms. Supercells of 8 and 64 atoms were constructed. After the construction of Cd_1-xMn_xS (x = 6.25 %; 25 %) supercells and atom relaxation and optimization of the crystal structure were carried out. Electronic band structure and density of states were calculated, the total energy has been defined in antiferromagnetic (AFM) and ferromagnetic (FM) phases. Our calculations show that the band gap increases with the increase in Mn ion concentration. It has been established that Cd or S vacancy in the crystal structure leads to the change of band gap, Fermi level shifts towards the valence or conduction band.

Ternary AlGaN alloys with a band gap of 3.4 to 6.2 eV are very promising for photodetectors in the UV wavelength range. Using the COMSOL MULTIPHYSICS software based on AlGaN, a p-i-n photodiode model was developed, including its I–V characteristic, spectral sensitivity of the received radiation, absorption coefficient as a function of the aluminum fraction and the depletion layer thickness. To calculate the process of interaction of a semiconductor with EM radiation, we used a model based on the use of an element of the transition matrix through the carrier lifetime during spontaneous recombination. In this case, the peak sensitivity of the photodiode is from 0.08 to 0.18 A/W at wavelengths of 0.2–0.33 µm. This is in line with experimental results taken from the relevant literature.

The  work  provides  the  description  of  theoretical  and  numerical  modeling  techniques of thermomechanical effects that take place in absorbing micro- and nanostructures of different materials under the action of pulsed laser radiation. A proposed technique of the numerical simulation is based on the solution of equations of motion of continuous media in the form of Lagrange for spatially inhomogeneous media. This model allows calculating fields of temperature, pressure, density, and velocity of the medium depending on the parameters of laser pulses and the characteristics of micro- and nanostructures.

The article represents the results of studying of the influence of atom species in the perovskite multiferroic yttrium orthoferrite YFeO₃ on magnetic configurations by ab-initio methods. Four magnetic configurations possible in magnetic sublattice that were formed by iron atoms were analyzed. It is shown that different magnetic orderings change the lattice parameters and the ions occupied positions while preserving symmetry of the unit cell, the lowest state responds G-AFM type magnetic ordering. The lattice parameters are in good relevant published experimental data. The atom species energy dependence shows that the main role in magnetic properties goes to iron and oxygen. In the ground state, magnetic properties relate with Dzyaloshinskii – Moriya interaction, while in other configurations, these relate with superexchange through Fe- O-Fe chains. Obtained results are useful for analyzing and designing straintronics devices. Also, the results can be interesting for interpretation and predicting magnetic properties of partially or fully substituted orthoferrites including substitution on rare-earth elements.

Devices that are used in the aerospace industry must operate in extreme conditions, so it is important to understand how the properties of materials change under the influence of radiation and low temperatures. Anodic aluminum oxide, due to its mechanical and dielectric properties, is widely used in electronic devices with a high degree of integration. Radiation exposure can lead to degradation of the electrophysical parameters of dielectric films and can also change their chemical composition. The methods for studying the effect of radiation exposure on the dielectric properties of films are shown in this article. The research has been carried out and the results of the influence of α-particles on the dielectric properties of a porous film of anodic aluminum oxide during the influence of low temperature are presented.

The paper presents solutions for estimation and analysis of complex system (CS) reliability and survivability indicators based on the logical-probabilistic approach. Modified logical-probabilistic method and software tool for evaluating the reliability and survivability of onboard equipment (OE) of small satellites were developed (SS). The correctness of the suggested method and software tool was shown by computational experiments on some systems of CS SS similar to Belarusian SS, and later compared with the “Arbitr” software complex results.

The results of the simulation the influence of the proton flux on the electrical characteristics of the device structure of dual-channel high electron mobility field effect transistor based on GaAs are presented. The dependences of the drain current ID and cut-off voltage on the fluence value and proton energy, as well as on the ambient temperature are shown.

The influence of the exchange-correlation functional on the crystal fundamental property calculation is shown. CrGeTe3, compound with transition metals, was used for the simulation of structural and electronic properties. The calculations were carried out using such functional classes as LDA and GGA. It has been shown that LDA exhibits 0.4 % and 5.2 % overestimations of the lattice constants for a and c, respectively. GGA (OR) overestimates a by 0.58 % and underestimates c by 4 %. The influence of the Hubbard correction on the band gap was also investigated. If Ueff is applied to the d-electrons, then the band gap will decrease. This is due to the hybridization of the p-electrons of the chalcogen and the d-electrons of the transition metal. Thus, GGA demonstrates better agreement with the experiment. The convergence of the calculation of the total energy with a change in the k-points and the cutoff energy were also investigated.

We have estimated stability of single-element 2D materials (C₂, N₂, Si₂, P₂, Ge₂, As₂, Sn₂, Sb₂, Pb₂, and Bi₂) by ab initio calculations. The calculations of structural and mechanical properties of 2D materials were performed using the VASP software package. The results of calculations of stiffness tensors, Young's modulus, and Poisson's ratios show that all studied single-element 2D materials are mechanically stable. Dynamic stability was investigated by calculating the phonon dispersion of the materials using the finite displacement method. Only Pb2 has imaginary modes in the phonon dispersion curves and therefore it has dynamic unstable structure at low temperatures. The analysis of the band structures indicates the presence of insulators (N₂), semiconductors (P₂, As₂, Bi₂, Sb₂), semimetals, and metals among the studied group of single-element 2D materials.