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<p>In the present contribution, we study in detail the electronic structure, chemical stability, mechanical, elastic, acoustic and thermodynamic properties of recently synthesized Tl<sub>2</sub>HgSnSe<sub>4</sub> chalcogenide. The calculations are carried out within a density functional theory (DFT) framework, treating different approaches for the exchange–correlation potential to find the best correspondence of the theory and experiment. We study the influence of pressure on the unit-cell parameters, main stiffness constants, Cauchy pressure values along different crystallography axes, hardness, longitudinal, transversal and average sound wave velocities, the equivalent Zehner and universal anisotropies of Tl<sub>2</sub>HgSnSe<sub>4</sub>. In addition, we explore the shear, Young and bulk moduli, Poisson’s ratio, bulk and shear ratios, Pugh’s parameter, changes in lattice thermal conductivity with temperature, and thermodynamic properties. The DFT calculations indicate that Tl<sub>2</sub>HgSnSe<sub>4</sub> reveals excellent resistance to the strains along the <i>c</i>-axis and, under hydrostatic pressure, the Tl<sub>2</sub>HgSnSe<sub>4</sub> crystal presents ductile behavior and hardness anisotropy. The machinability of the Tl<sub>2</sub>HgSnSe<sub>4</sub> crystal is slightly bigger than silver and smaller enough compared to gold. The electronic structure of Tl<sub>2</sub>HgSnSe<sub>4</sub> crystal suggests high prospective of its application in photovoltaics and optoelectronics. Furthermore, we employ several high-precision methods to probe deeper into ultra-high vacuum conditions and some peculiar surface properties of the Tl<sub>2</sub>HgSnSe<sub>4</sub> crystal. These data indicate that after Ar<sup>+</sup>-ion sputtering treatment in UHV conditions, the Tl<sub>2</sub>HgSnSe<sub>4</sub> crystal surface is almost free of oxygen-bearing species.</p>

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Crystallographic, optoelectronic, mechanical and thermodynamic properties of Tl2HgSnSe4 crystal studied by first-principles calculations and experimental measurements

  • 期刊论文

  • 发表日期：

    2026年4月21日

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  • Mohamed Salah Halati,
  • Oleg Y. Khyzhun,
  • Galyna L. Myronchuk,
  • Michał Piasecki,
  • Khaled Hamdi Cherif,
  • Naima Bacha,
  • Badreddine Babes

摘要

In the present contribution, we study in detail the electronic structure, chemical stability, mechanical, elastic, acoustic and thermodynamic properties of recently synthesized Tl2HgSnSe4 chalcogenide. The calculations are carried out within a density functional theory (DFT) framework, treating different approaches for the exchange–correlation potential to find the best correspondence of the theory and experiment. We study the influence of pressure on the unit-cell parameters, main stiffness constants, Cauchy pressure values along different crystallography axes, hardness, longitudinal, transversal and average sound wave velocities, the equivalent Zehner and universal anisotropies of Tl2HgSnSe4. In addition, we explore the shear, Young and bulk moduli, Poisson’s ratio, bulk and shear ratios, Pugh’s parameter, changes in lattice thermal conductivity with temperature, and thermodynamic properties. The DFT calculations indicate that Tl2HgSnSe4 reveals excellent resistance to the strains along the c-axis and, under hydrostatic pressure, the Tl2HgSnSe4 crystal presents ductile behavior and hardness anisotropy. The machinability of the Tl2HgSnSe4 crystal is slightly bigger than silver and smaller enough compared to gold. The electronic structure of Tl2HgSnSe4 crystal suggests high prospective of its application in photovoltaics and optoelectronics. Furthermore, we employ several high-precision methods to probe deeper into ultra-high vacuum conditions and some peculiar surface properties of the Tl2HgSnSe4 crystal. These data indicate that after Ar+-ion sputtering treatment in UHV conditions, the Tl2HgSnSe4 crystal surface is almost free of oxygen-bearing species.