The progress of modern electronics largely depends on the possible emergence of previously unknown materials in electronic technology. The search for and combination of new materials with extraordinary properties used for the production of new small-sized electronic devices and the improvement of the properties of existing materials due to improved technology for their manufacture and processing, in general, will determine the progress of highly promising electronics. In order to solve the problematic tasks of the miniaturization of electronic components with an increase in the level of connection of integrated circuits, new forms of electronic devices are being created using nanomaterials with controlled electrophysical characteristics. One of the unique properties of fullerene structures is that they can enclose one or several atoms inside their carbon framework. Such structures are usually called endohedral fullerenes. The electronic characteristics of endohedral fullerenes significantly depend on the properties of the encapsulated atom, which makes it possible to control them by choosing the encapsulated atom required by the property. Within the framework of the density functional theory in combination with the method of the nonequilibrium Green’s functions, the features of electron transport in fullerene nanojunctions were considered, which demonstrate “core–shell” nanoobjects, the “core” of which is an alkali halide crystal—KI—and the “shell” of which is an endohedral fullerene C180 located between the gold electrodes (in the nanogap). The values of the total energy and the stability diagram of a single-electron transistor based on endohedral fullerene (KI)@C180 were determined. The dependence of the total energy of fullerene molecules on the charge state is presented. The ranges of the Coulomb blockade, as well as their areas associated with the central Coulomb diamond were calculated.

The paper presents the results of first-principles computer simulations of the band structure, the density of states, and the total energy of NaCl (NaCl, Na2Cl2, Na3Cl3, Na4Cl4, Na6Cl6) linear chains of atoms. Modelling of the specified characteristics is realised in the computer code Atomistix ToolKit combined with Virtual NanoLab. The total energy depends on the number of ions in the nanoobject under study, but practically does not depend on the geometric arrangement of ions.

At present, various theoretical research methods are intensively used to interpret experimental results related to the study of the properties of defects in solids. Progress in this direction is possible thanks to the improvement of computer technology and the development of modern quantum chemical packages. The paper presents the results of computer simulation of the density of states and the total energy of an ideal NaF nanocrystal (Na 13 F 14 , Na 4 F 5 , Na 22 F 23) and with the simplest point defects in various cluster compounds (Na 12 F 13 , Na 21 F 22). Simulation of characteristics is implemented in the Atomistix ToolKit with Virtual NanoLab program in GGA (generalized gradient approximation) functionality. Objects studied are quantum dots. The results obtained may be useful in the study of nanocrystals.

The paper deals with the model research of electric transport characteristics of stressed and non-stressed FeSe monolayers. Transmission spectra, current-voltage characteristic (CVC) and differential conductivity spectra of two-dimensional FeSe nanostructure have been calculated within the framework of the density functional theory and non-equilibrium Green’s functions (DFT + NEGF). It has been shown that the electrophysical properties depend on the geometry of the sample, the substrate, and the lattice constant. On CVC of non-stressed sample in the range from −1.2 V to −1 and from 1.2 V to 1.4 V, a region of negative differential resistance (NDR) has been observed. NDR is at both signs of the applied voltage due to the symmetry of the nanostructure. d2I/dV2 is used to determine the nature of the electron-phonon interaction and the features of quasiparticle tunnelling in stressed and non-stressed samples. The results obtained can be useful for calculating new elements of 2D nanoelectronics.