INFLUENCE OF HYDROSTATIC PRESSURE ON THE ELECTRONIC STRUCTURE OF THE CuAlTe2 CRYSTAL
DOI:
https://doi.org/10.32782/pet-2024-2-8Keywords:
chalcopyrite, hydrostatic pressure, band structure, density of states, density functional theoryAbstract
In this paper, for the first time, a theoretical study of the structural and physical properties of the CuAlTe2 crystal under the influence of external hydrostatic pressures was carried out. For this, a complex of computer calculations was carried out, which included the calculation of the crystal structure and properties of the material under study. The crystal structure was determined using the Broyden-Fletcher-Goldfarb-Schenno method, which was used to obtain optimized lattice parameters and atomic coordinates. The study of the electronic properties of the crystal and their transformation under the action of hydrostatic pressure was carried out by modeling from the first principles. For this purpose, calculations of the band-energy structure of the crystal E(k) were carried out within the framework of the density functional theory (DFT). The exchange-correlation interaction was described using the generalized gradient approximation. The main attention is paid to the study of changes in crystallographic parameters under pressure, which allows us to understand the peculiarities of the behavior of this material under the influence of high pressure. Hydrostatic pressures in the range of 0–5 GPa were used in the work. The results show that under the influence of hydrostatic pressure there is a gradual decrease in the volume of the unit cell, which is in good agreement with theoretical predictions and is described by the Murnaghan equation of state. On the basis of this equation, the bulk modulus of elasticity B and its first pressure derivative B', which characterize the crystal's resistance to deformations, are determined. It was investigated that the application of pressure causes a significant tetrahedral deformation of the CuAlTe2 crystal lattice, which can affect its physical properties, in particular, the electronic structure. Importantly, an increase in pressure leads to an increase in the band gap Eg, which can be useful for potential applications of the material in semiconductor technology. Calculations showed that the change in the value of Eg with increasing pressure corresponds to a quadratic dependence, which allows us to accurately describe the behavior of the gap width in the range of applied pressures. The obtained results may be useful for the further application of CuAlTe2 in high-tech devices, where materials with the ability to adjust the band gap under the influence of external conditions are needed.
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