Вісники та науково-технічні збірники, журнали
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Item Sensitive elements of temperature converters based on HfNi1-xCuxSn thermometrical material(Видавництво Львівської політехніки, 2023-02-28) Krayovskyy, Volodymyr; Rokomanyuk, Mariya; Luzhetska, Nataliya; Pashkevych, Volodymyr; Romaka, Volodymyr; Stadnyk, Yuriy; Romaka, Lyubov; Horyn, Andriy; Lviv Polytechnic National University; Ivan Franko National University of LvivThe results of experimental studies of sensitive elements of temperature transducers based on semiconductor thermometric material HfNi1-xCuxSn are presented. Thermometric materials HfNi1-xCuxSn, x=0.01–0.10, were produced by fusing a charge of components in an electric arc furnace with a tungsten electrode (cathode) in an atmosphere of purified argon under a pressure of 0.1 kPa on a copper water-cooled base (anode). Heat treatment of the alloys consisted of homogenizing annealing at a temperature of 1073 K. The samples were annealed for 720 hours. in quartz glass ampoules vacuumed to 1.0 Pa in muffle electric furnaces with temperature control with an accuracy of ±10 K. Diffraction data arrays were obtained on a STOE STADI-P powder diffractometer (Cu Kα1 radiation), and the structural characteristics of HfNi1-xCuxSn were calculated using the Fullprof program. The chemical and phase compositions of the samples were monitored using metallographic analysis (scanning electron microscope Tescan Vega 3 LMU). The thermoelectric pair platinum-thermometric material Pt-HfNi0.99Cu0.01Sn was the basis of the thermoelectric converter. Modeling of thermometric characteristics of sensitive elements of thermotransducers in the temperature range of 4.2– 1000 K was carried out by the full potential linearized plane wave method (Full Potential Linearized Augmented Plane Waves, Elk software package). The results of experimental measurements served as reference currents for modeling characteristics. X-ray phase analysis showed the absence of traces of extraneous phases in the diffractograms of the studied samples of HfNi1-xCuxSn thermometric materials, and the microprobe analysis of the concentration of atoms on their surface established the correspondence to the original composition of the charge. Refinement of the crystal structure of HfNi1-xCuxSn showed that the introduction of Cu atoms orders the structure, which makes it stable, and the kinetic characteristics are reproducible during thermocycling at temperatures T=4.2–1000 K. Ordering the structure of the thermometric material HfNi1-xCuxSn leads to changes in the electronic structure. At the same time, the number of donors decreases – Ni leaves the Hf position, and the substitution of Ni atoms for Cu leads to the generation of structural defects of the donor nature (Cu atoms contain more 3d-electrons), and another donor band εD Cu will appear in the band gap εg. For the sensitive elements of thermoconverters at Cu impurity concentrations x=0.005 and x=0.01, the temperature dependences of the specific electrical resistance ln(ρ(1/T)) contain activation areas, which is consistent with the results of electronic structure modeling. This indicates the location of the Fermi level εF in the band gap εg, and the negative value of the thermopower coefficient α(T) at these temperatures specifies its position – near the conduction band εC. The value of the activation energy from the Fermi level εF to the bottom of the conduction band εC was calculated. For the base semiconductor n-HfNiSn, the Fermi level εF lies at a distance of εF=81 meV from the co εC conduction band εC, and in the sensitive elements of thermoconverters with concentrations of HfNi0.995Cu0.005Sn and HfNi0.99Cu0.01Sn – at distances of εF=1 meV and εF=0.3 meV respectively. Therefore, an increase in the concentration of the Cu donor impurity leads to a rapid movement of the Fermi level εF to the bottom of the conduction band at a rate of ΔεF/Δx≈81 meV/%Cu. The impurity concentration x=0.01 is sufficient for the metallization of the conductivity of sensitive elements of HfNi1-xCuxSn converters at low temperatures. This is possible if the Fermi energy εF is close to the conduction band εC (εF=0.3 meV), which simplifies the thermal ionization of donors and the appearance of a significant number of free electrons. However, this impurity donor zone still does not intersect with the bottom of the conduction band εC. At concentrations of the Cu donor impurity in HfNi1-xCuxSn, x=0.2–0.07, the high-temperature activation regions disappear on the temperature dependences of the resistivity ln(ρ(1/T, x)), which indicates the movement of the Fermi level εF from the band gap εg to the conductivity εC. At the same time, the values of specific electrical resistance ρ(T, x) increase monotonically with increasing temperature), and the scattering of electrons by phonons determines the conductivity of sensitive elements of thermotransducers based on the thermometric material HfNi1-xCuxSn. The metallization of the electrical conductivity of the thermometric material HfNi1-xCuxSn at concentrations x>0.01 is accompanied by a rapid decrease in the values of the thermopower coefficient α(x, T). Thus, if in n-HfNiSn at a temperature of T=80 K, the value of the thermal erst coefficient was αx=0=–178 μV/K, then in the HfNi0.93Cu0.07Sn material αx=0.07=–24 μV/K. The results of the kinetic properties of HfNi1-xCuxSn are consistent with the conclusions of structural and energetic studies. The simulation of the conversion functions of the sensitive elements of the resistance thermometer and the thermoelectric converter in the temperature range of 4.2–1000 K was carried out. As an example, the conversion functions of the thermoelectric pair Pt-HfNi0.99Cu0.01Sn are given. The ratio of change of thermo-EMF values to the range of temperature measurements in thermocouples is greater than all known industrial thermocouples. However, due to the metallization of the conductivity of the thermometric material HfNi1-xCuxSn, x>0.01, the temperature coefficient of resistance (TCR) of the obtained resistance thermometers is greater than the TCR of metals, but is inferior to the value of TCR of sensitive elements made of semiconductor materials.Item Investigation of sensitive elements of temperature transducers based on thermometric material Lu1-xScxNiSb(Видавництво Львівської політехніки, 2022-02-28) Pashkevych, Volodymyr; Krayovskyy, Volodymyr; Haranuk, Petro; Romaka, Volodymyr; Stadnyk, Yuriy; Romaka, Lyubov; Horyn, Andriy; Lviv Polytechnic National University; Ivan Franko National University of LvivThe results of experimental studies of sensitive elements of temperature transducers based on semiconductor thermometric material Lu1-xScxNiSb, x = 0.01–0.10, are presented. Thermometric materials Lu1-xScxNiSb were made by fusing a mixture of components in an electric arc furnace with a tungsten electrode (cathode) in an atmosphere of purified argon under a pressure of 0.1 kPa on a copper water-cooled hearth (anode). Heat treatment of alloys consisted of homogenizing annealing for 720 h in vacuumed to 1.0 PA at a temperature of 1073 K. Arrays of diffraction data of X-ray diffraction studies were obtained on a powder diffractometer STOE STADI-P, and using the program Fullprof calculated structural characteristics. The chemical and phase compositions of the samples were monitored by metallographic analysis (scanning electron microscope Tescan Vega 3 LMU). The basis of the sensitive element of the resistance thermometer on Lu1-xScxNiSb materials is polycrystalline samples in the form of rectangular parallelepipeds with a size of 0.5×0.5×5 (mm3), to which the contacts are made of copper and/or platinum wire. Experimental measurements of electrical resistance values were performed using the four-contact method, and the values of the thermopower coefficient by the potentiometric method concerning copper and/or platinum. The thermoelectric pair platinumthermometric material was the basis of the thermoelectric converter. Modeling of thermometric characteristics of sensitive elements of the thermometer of resistance of the thermoelectric converter is carried out by a full potential method of linearized plane waves (Full Potential Linearized Augmented Plane Waves, Elk software package). The results of experimental measurements served as reference currents in modeling the characteristics.X-ray phase analysis showed the homogeneity of the studied samples of thermometric materials Lu1-xScxNiSb, as evidenced by the absence of traces of extraneous phases on the diffractograms. The dependences of the period of the unit cell a(x) Lu1-xScxNiSb are not linear, which indicates more complex structural changes than the one-act substitution of the Lu atom by Sc. Measurements of the values of the specific magnetic susceptibility χ (T, x) were performed by the relative Faraday method at T = 273 K using a thermogravimetric installation with an electronic microbalance EM-5-ZMP in magnetic fields up to 10 kGs. Experimental studies of the specific magnetic susceptibility of χ(x) sensitive elements have shown that the samples at all concentrations are Pauli paramagnetics, and the value of χ(x) is determined by the electron gas. In this case, the values of the magnetic susceptibility χ(x) are proportional to the density of electronic states at the Fermi level g(εF). In the area of concentrationsx = 0–0.02, the values of magnetic susceptibility χ(x) undergo insignificant changes, which indicates small changes in the concentration of current carriers. At a concentration x > 0.02 there is a rapid increase in the density of electronic states at the Fermi level g(εF), indicating an increase in the concentration of free current carriers. The presence of high-temperature activation sites on the temperature dependences of the resistivity ln(ρ(1/T)) for all Lu1- xScxNiSb samples indicates the location of the Fermi level εF in the band gap εg of the semiconductor, and positive values of the thermopower coefficient α(T) specify its position – near the valence band εV. The main carriers of electric current are holes. The nature of the behavior of the resistivity ρ (x, T) Lu1-xScxNiSb at all temperatures also corresponds to the results of modeling the kinetic properties. The fact that in the range of concentrations x = 0–0.04 the values of the resistivity ρ (x, T) Lu1-xScxNiSb change slightly at all temperatures indicates a significant advantage of the concentration of holes over electrons. This is indicated by positive values of the thermopower coefficient α (x, T). At concentrations x ≥ 0.04, the resistivity increases rapidly, which is due to the appearance of donors, which partially compensate for the acceptors, which reduces the concentration of free holes, and, as a result, we have an increase in the resistance. The behavior of the thermopower coefficient α (x, T) Lu1-xScxNiSb is adequate. The appearance and increase in the electron concentration are accompanied by an increase in the thermopower coefficient α (x, T). At a concentration of x ≈ 0.07, the dependence of the thermopower coefficient contains an extremum, and then the values of the thermopower coefficient rapidly decrease at a temperature of T = 80 K and concentrations at x ≈ 0.1. Electrons are already the main current carriers. This is indicated by the negative values of the thermopower coefficient. It was experimentally established that at the concentration range x = 0–0.07 the Fermi level velocity εF from the valence band εV is ΔεF/Δx = 4.9 meV /% Sc, and at the concentration, x ≥ 0.07 – ΔεF/Δx = 11.2 meV /% Sc. The presence of a difference in the velocities of the Fermi level εF indicates different rates of generation of acceptors and donors: at a concentration of x ≥ 0.07, the concentration of donors increases ~2 times faster than at the site x = 0–0.07. The functions of conversion of sensitive elements of resistance thermometer and thermoelectric transducers in the temperature range 4.2–1000 K are modeled. The ratio of the change in the values of the thermopower coefficient to the range of temperature measurements in thermocouples is greater than all known industrial thermocouples. In addition, the temperature coefficient of resistance (TCR) of the obtained resistance thermometers is higher than the TCR of metals but is inferior to the value of TCR of sensitive elements made of traditional semiconductors. At the same time, none of the known resistance thermometers based on traditional semiconductors provides stable characteristics at temperatures of 4.2÷1000 K.Item Characteristics of thermometric material Lu1-xScxNiSb(Видавництво Львівської політехніки, 2022-02-28) Pashkevych, Volodymyr; Krayovskyy, Volodymyr; Horpenyuk, Andriy; Romaka, Volodymyr; Stadnyk, Yuriy; Romaka, Lyubov; Horyn, Andriy; Romaka, Vitaliy; Lviv Polytechnic National University; Ivan Franko National University of Lviv; Technische Universität DresdenThe results of modeling the properties of the semiconductor solid solution Lu1-xScxNiSb, x=0–0.10, which is a promising thermometric material for the manufacture of sensitive elements of thermocouples, are presented. Modeling of the electronic structure of Lu1-xScxNiSb was performed by the Korringa-Kohn-Rostoker (KKR) method in the approximation of coherent potential and local density and by the full-potential method of linearized plane waves (FLAPW). KKR simulations were performed using the AkaiKKR software package in the local density approximation for the exchange-correlation potential with parameterization Moruzzi, Janak, Williams. The Elk software package was used in the FLAPW calculations. To check the limits of the existence of the thermometric material Lu1-xScxNiSb by the KKR method, the change of the values of the period of the unit cell a(x) in the range x=0–0.10 was calculated. It is established that the substitution of Lu atoms in the crystallographic position 4a by Sc atoms is accompanied by a decrease in the values of the unit cell period a(x) Lu1-xScxNiSb. This behavior of a(x) Lu1-xScxNiSb is since the atomic radius Sc (rSc=0.164 nm) is smaller than that of Lu (rLu=0.173 nm). In this case, structural defects of neutral nature are generated in Lu1-xScxNiSb, because the atoms Lu (5d16s2) and Sc (3d14s2) are located in the same group of the Periodic Table of the Elements and contain the same number of d-electrons. To study the conditions for obtaining thermometric material Lu1-xScxNiSb, x=0–0.10, and to establish the energy feasibility of its formation in the form of a continuous solid solution, modeling of thermodynamic characteristics in the approximation of harmonic oscillations of atoms within the DFT density functional theory. The low values of the enthalpy of mixing ΔHmix(x) and the nature of the dependence behavior indicate the energy expediency of substitution in the crystallographic position 4a of Lu atoms for Sc atoms and the existence of a solid substitution solution for the studied samples Lu1-xScxNiSb, x=0–0.10. To understand the mechanisms of electrical conductivity of the thermometric material Lu1-xScxNiSb, x=0–0.10, various models of crystal and electronic structures of the basic semiconductor LuNiSb are considered. Assuming that the crystal structure of Lu1-xScxNiSb is ordered (crystallographic positions are occupied by atoms according to the MgAgAs structural type), the Elk software package was used to model the DOS electronic state density distribution for LuNiSb and Lu0.875Sc0.125NiSb. It is shown that in the LuNiSb compound the Fermi level lies in the middle of the band gap , and the bandwidth is =190.5 meV. DOS simulations for the ordered variant of the Lu0.875Sc0.125NiSb crystal structure show a redistribution of the density of DOS electronic states and an increase in the band gap . In this case, the Fermi level , as in the case of LuNiSb, lies in the middle of the band gap , and the generated structural defects are neutral. The DOS calculation for the disordered variant of the crystal structure of the LuNiSb compound was performed using a model that can be described by the formula Lu1+yNi1-2ySb. In this model, the Lu atoms partially move to the 4c position of the Ni atoms, and in this position, a vacancy (y) occurs simultaneously. Moreover, as many Lu atoms additionally move to the 4c position of Ni atoms, so many vacancies arise in this position. In this model of the crystal structure of the LuNiSb compound and the absence of vacancies (y=0), the calculation of the DOS electronic state density distribution indicates the presence of the band gap εg, and the Fermi level εF lies near the valence band εV. In the model of the structure of the LuNiSb compound at vacancy concentrations y=0.01, the DOS calculation also shows the presence of the band gap εg, and the Fermi level εF still lies near the valence band εV. Since Ni atoms make the greatest contribution to the formation of the conduction band εC, even at a concentration of y=0.02, the DOS calculation shows that the Fermi level εF now lies near the conduction band εC. This means that the main carriers of the electric current of the LuNiSb compound at y=0.02 are electrons, which does not correspond to the results of experimental studies. Based on the above model of the disordered crystal structure of the LuNiSb compound, the density distribution of DOS electronic states was calculated for the disordered variant of the crystal structure of the thermometric material Lu1-xScxNiSb, which is described by the formula Lu1-x+yScxNi1-2ySb. In this model of the Lu1-xScxNiSb crystal structure, the calculation of the DOS electronic state density distribution shows the presence of a band gap εg, in which small energy levels ("tail tails") are formed, which overlap with the zones of continuous energies. In this case, the Fermi level εF is localized at low energy levels, which makes it impossible to accurately determine the depth from the Fermi level εF. The proposed model is correct only for a small number of impurity Sc atoms since the partial occupation of the 4c position of Ni atoms by Lu atoms significantly deforms the structure with its subsequent decay. The results of experimental studies of the kinetic, energy, and magnetic properties of the thermometric material Lu1-xScxNiSb will show the degree of adequacy of the proposed model.Item Features of simulation of characteristics of thermometric material Lu1–xZrxNiSb(Lviv Politechnic Publishing House, 2021) Krayovskyy Volodymyr; Pashkevych Volodymyr; Horpenuk Andriy; Romaka Volodymyr; Stadnyk Yuriy; Romaka Lyubov; Horyn Andriy; Romaka VitaliyThe results of modeling the thermometric characteristics of the semiconductor solid solution Lu1–xZrxNiSb, which is a promising thermometric material for the manufacture of sensitive elements of thermoelectric and electro resistive thermocouples, are presented. Modeling of the electronic structure of Lu1–xZrxNiSb was performed by the Korringa–Kohn–Rostoker (KKR) method in the approximation of coherent potential and local density and by the full-potential method of linearized plane waves (FLAPW). KKR simulations were performed using the AkaiKKR software package in the local density approximation for the exchange-correlation potential with parameterization Moruzzi, Janak, Williams in the semi-relativistic one taking into account the spin-orbit interaction. The implementation of the method in the Elk software package was used to perform FLAPW calculations. To check the limits of the existence of the thermometric material Lu1–xZrxNiSb, both methods were used to calculate the change in the values of the period of the unit cell a(x) in the range x = 0 – 1.0. It is shown that there is an agreement between the change in the values of a(x) Lu1–xZrxNiSb calculated by the FLAPW method and the results of experimental studies. The obtained result indicates higher accuracy of modeling of structural parameters Lu1–xZrxNiSb by the FLAPW method in comparison with the KKR method. To study the possibility of obtaining thermometric material Lu1–xZrxNiSb and to establish the limits of its existence in the form of a continuous solid solution, modeling of thermodynamic characteristics in the approximation of harmonic oscillations of atoms within the theory of DFT density functional for a hypothetical solid solution Lu1–xZrxNiSb, x = 0 – 1.0. The change in the values of the enthalpy of mixing ΔH and the total energy E Lu1–xZrxNiSb, x = 0–1.0, allows us to state that the thermometric material exists in the form of a solid substitution solution in the concentration range x = 0 – < 0.20. At higher conc exist. To understand the mechanisms of electrical conductivity of the thermometric material Lu1–xZrxNiSb, the methods of entry of impurity Zr atoms into the matrix of the basic semiconductor p-LuNiSb and their occupation of different crystallographic positions, as well as the presence of vacancies in them, were investigated. For this purpose, its electronic structure was modeled for different variants of the spatial arrangement of atoms and the presence of vacancies in crystallographic positions. It is shown that the most acceptable results of experimental studies are the model of the electronic structure of p-LuNiSb, which assumes the presence of vacancies in the crystallographic positions of 4a Lu atoms (~0.005) and 4c Ni atoms (~0.04). In this model of the spatial arrangement of atoms and the presence of vacancies at positions 4a and 4c, the LuNiSb compound is a semiconductor of the hole-type conductivity, in which the Fermi level eF is located near the level of the valence band eV. The kinetic characteristics of the semiconductor thermometric material Lu1–xZrxNiSb, in particular, the temperature dependences of the resistivity ρ(T, x) and the thermopower coefficient α(T, x) are modeled. It is established that at the lowest concentrations of impurity atoms Zr the Fermi level eF Lu1–xZrxNiSb passes from the bandgap to the conduction band eС. This is indicated by the negative values of the thermopower coefficient α(T, x) and the metallic conductivity type Lu1–xZrxNiSb. This changes the type of main current carriers from holes to electrons.Item Study of thermometric material Er1-xScxNiSb. II. Experimental results(Lviv Politechnic Publishing House, 2021) Krayovskyy Volodymyr; Pashkevych Volodymyr; Horpenuk Andriy; Romaka Volodymyr; Stadnyk Yuriy; Romaka Lyubov; Horyn AndriyThe results of a comprehensive study of the crystal and electronic structures, kinetic and energetic performances of the semiconductor thermometric material Er1-xScxNiSb (x = 0 – 0.1) are presented. Microprobe analysis of the concentration of atoms on the surface of Er1-xScxNiSb samples established their correspondence to the initial compositions of the charge, and the diffractograms of the samples are indexed in the structural type of MgAgAs. Because the atomic radius Sc (rSc = 0.164 nm) is smaller than that of Er (rEr = 0.176 nm), it is logical to reduce the values of the unit cell's period a(x) Er1-xScxNiSb, which correlate with the results of mathematical modeling. The temperature dependences of the resistivity ln(ρ(1/T)) contain high- and low-temperature activation regions, which are specific for semiconductors and indicate the location of the Fermi level in the bandgap, and positive values of the thermopower coefficient a (x, T) specify its position – near the valence band . This result does not agree with the results of modeling the electronic structure for its ordered version. The presence of a low-temperature activation region on the ln(ρ(1/T)) p-ErNiSb dependence with an activation energy = 0.4 meV indicates the compensation of the sample provided by acceptors and donors of unknown origin. A decrease in the values of the resistivity ρ(x, T) and the thermopower coefficient a(x, T) points to an increase in the concentration of holes in p-Er1-xScxNiSb in the area of concentrations x = 0 – 0.03. This is possible in a p-type semiconductor only by increasing the concentration of the main current carriers, which are holes. The fact of increasing the concentration of acceptors in Er1-xScxNiSb at insignificant concentrations of impurity atoms is also indicated by the nature of the change in the values of the activation energy of holes from the Fermi level to the valence band . Consequently, if in p-ErNiSb the Fermi level was at a distance of 45.4 meV from the level of the valence band , then at the concentration Er1-xScxNiSb, x = 0.01, the Fermi level shifted towards the valence band and was located at a distance of 13.6. Since the Fermi level reflects the ratio of ionized acceptors and donors in the semiconductor, its movement by x = 0.01 to the valence band is possible either with an increase in the number of acceptors or a rapid decrease in the concentration of ionized donors. At even higher concentrations of Sc impurity in p-Er1-xScxNiSb, x ≥ 0.03, low-temperature activation sites appear on the ln(ρ(1/T)) dependences, which is a sign of compensation and evidence of the simultaneous generation of acceptor and donor structural defects in the crystal nature. This is also indicated by the change in the position of the Fermi level in the bandgap of the semiconductor Er1-xScxNiSb, which is almost linearly removed from the level of the valence band : (x = 0.05) = 58.6 meV and (x = 0.10) = 88.1 meV. Such a movement of the Fermi level during doping of a p-type semiconductor is possible only if donors of unknown origin are generated. For a p-type semiconductor, this is possible only if the concentration of the main current carriers, which are free holes, is reduced, and donors are generated that compensate for the acceptor states. This conclusion is also confirmed by the behavior of the thermopower coefficient a(x, T) at concentrations x ≥ 0.03. The results of structural, kinetic, and energy studies of the thermometric material Er1-xScxNiSb allow us to speak about a complex mechanism of simultaneous generation of structural defects of acceptor and donor nature. However, the obtained array of experimental information does not allow us to unambiguously prove the existence of a mechanism for generating donors and acceptors. The research article offers a solution to this problem. Having the experimental results of the drift rate of the Fermi level as the activation energy (x) from the Fermi level to the valence band by calculating the distribution of the density of electronic states (DOS) sought the degree of compensation, which sets the direction and velocity of the Fermi level as close as possible to the experimental results. DOS calculations are performed for all variants of the location of atoms in the nodes of the unit cell, and the degree of occupancy of all positions by their own and/or foreign atoms. It turned out that for ErNiSb the most acceptable option is one that assumes the presence of vacancies in positions 4a and 4c of the Er and Ni atoms, respectively. Moreover, the number of vacancies in the position Er (4a) is twice less than the number of vacancies in the position Ni (4c). This proportion is maintained for Er1-xScxNiSb. Vacancies in the positions of Er (4a) and Ni (4c) atoms Er1-xScxNiSb are structural defects of acceptor nature, which generate two acceptor zones and in the semiconductor. The introduction of impurity Sc atoms into the ErNiSb structure by substituting Er atoms in position 4a is also accompanied by the occupation of vacancies by Sc atoms and a reduction in their number. Occupying a vacancy, the Sc atom participates in the formation of the valence band and the conduction band of the semiconductor Er1-xScxNiSb, acting as a source of free electrons. We can also assume that the introduction of Sc atoms into the structure of the compound ErNiSb is accompanied by a process of ordering the structure of Er1-xScxNiSb and Ni atoms occupy vacancies in position 4c. This process also, however, 2 times slower, leads to a decrease in the concentration of structural defects of acceptor nature. In this case, Ni, giving valence electrons, now act as donors.Item Research of thermometric material Er1-xscxNiSb. I. Modelling of performances(Видавництво Львівської політехніки, 2021-02-23) Krayovskyy, Volodymyr; Pashkevych, Volodymyr; Horpenuk, Andriy; Romaka, Volodymyr; Stadnyk, Yuriy; Romaka, Lyubov; Horyn, Andriy; Romaka, Vitaliy; Lviv Polytechnic National University; Ivan Franko National University of Lviv; Leibniz Institute for Solid State ResearchAutomated The results of modeling performances of the semiconductor solid solution Er1–xScxNiSb are presented, which can be a promising thermometric material for the manufacture of sensitive elements of thermoelectric and electroresistive thermocouples. Fullprof Suite software was used to model the crystallographic characteristics of the Er1-xScxNiSb thermometric material. Modeling of the electronic structure of Er1–xScxNiSb was performed by Coring-Kon-Rostocker methods in the approximation of coherent potential and local density using the exchange-correlation potential Moruzzi-Janak-Williams and Linear Muffin-Tin Orbital in the framework of DFT density functional theory. The Brillouin zone was divided into 1000 k-points, which were used to model energetic performances by calculating DOS. The width of the energy window was 22 eV and was chosen to capture all semi-core states of p-elements. Full potential (FP) was used in the representation of the linear MT orbital in the representation of plane waves. The accuracy of calculating the position of the Fermi level was εF ± 6 meV. To verify the existence of a continuous solid solution, Er1–xScxNiSb substitution, the change in the values of the period of the unit cell a (x) was calculated within the framework of the DFT density functional theory in the range x = 0–1.0. It is presented that the calculated and experimentally obtained dependences of the period of the unit cell a(x) Er1–xScxNiSb are almost parallel, which confirms the correctness of the used tools and the obtained modeling results. To research the possibility of obtaining thermometric material Er1–xScxNiSb in the form of a continuous solid solution was performed modeling of thermodynamic calculations in the approximation of harmonic oscillations of atoms in the theory of DFT density functional for a hypothetical solid solution Er1–xScxNiSb, x = 0–1.0. It is shown that the change in the values of free energy ΔG(x) (Helmholtz potential) passes through the minimum at the concentration x≈0.1 for all temperatures of possible homogenizing annealing of the samples, indicating the solubility limit of Sc atoms in the structure of the ErNiSb compound. The presence of this minimum indicates that the substitution of Er atoms for Sc atoms in the ErNiSb compound is energetically advantageous only up to the concentration of impurity atoms Sc, x ≈ 0.1. At higher concentrations of Sc atoms, x > 0.10, stratification occurs (spinoidal phase decay). It is shown that modeling of the mixing entropy behavior S even at a hypothetical temperature T = 4000 K shows the absence of complete solubility of Sc atoms in Er1–xScxNiSb. To model the energetic and kinetic performances of the semiconductor thermometric material Er1–xScxNiSb, particularly the behavior of the Fermi level e F , bandgap width e g the distribution of the density of electronic states (DOS) and the behavior of its electrical resistance ρ(x, T) is calculated for an ordered variant of the structure in which the Er atoms in position 4a are replaced by Sc atoms. It is shown that the ErNiSb compound is a semiconductor of the electronic conductivity type, in which the Fermi level is located near the level of the conduction band e C . The modeling showed that at higher concentrations of Sc atoms, the number of generated acceptors exceeds the concentration of uncontrolled donors, and the concentration of free holes exceeds the concentration of electrons. Under these conditions, the Fermi level e F approaches, and then the level of the valence band Er1–xScxNiSb crosses: the dielectric-metal conductivity transition occurs. The experiment should change the sign of the thermo- EMF coefficient α(x, T) Er1–xScxNiSb from negative to positive, and the intersection of the Fermi level e F and the valence band changes the conductivity from activating to metallic: on the dependences ln(ρ(1/T)) the activation sites disappear, and the values of resistivity ρ increase with temperature.