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<p>MXenes are a family of two-dimensional (2D) materials that have achieved considerable technological importance due to their superior physical characteristics. In this work, the physical properties of tantalum (Ta)-substituted 2D (Mo<sub>(1−<i>x</i>)</sub>Ta<sub>(<i>x</i>)</sub>)<sub>2</sub>C MXenes are explored employing density functional theory (DFT). The crystal stability of the designed compositions is assessed by evaluating the structural parameters including lattice constant, bulk modulus, total volume, and energy, as well as cohesive energy. Their electronic character is analyzed through band structures and density of states, which show metallic behavior of all compositions. Optical properties including dielectric function, refractive index, energy loss function, reflectivity, and optical conductivity are also assessed. The value of ε<sub>2</sub>(0) for (Mo<sub>(0.75)</sub>Ta<sub>(0.25)</sub>)<sub>2</sub>C is larger than for all other MXenes considered, so it is less transparent to electromagnetic radiation. Maximum reflectivity is observed for Ta<sub>2</sub>C. The thermoelectric characteristics, i.e., Seebeck coefficient, electrical conductivity, specific heat capacity, thermal conductivity, figure of merit, and power factor, are evaluated through semi-classical Boltzmann theory. The electrical conductivity is observed in the range of 10<sup>20</sup>&#xa0;(1/Ωms). The maximum electrical conductivity of 2.7 × 10<sup>20</sup>&#xa0;(1/Ωms) is measured for Ta<sub>2</sub>C at 800&#xa0;K. The results suggest that these materials hold promise for application in thermoelectric and optoelectronic devices.</p>

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Exploration of the Impact of Systematic Ta Substitution on the Physical Properties of Two-Dimensional Mo2C MXenes: A Density Functional Theory Approach

  • 期刊论文

  • 发表日期：

    2025年6月16日

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  • Fizzah Urooj,
  • Syed Sajid Ali Gillani,
  • Mohammed Sultan Al-Buriahi,
  • Talal Muhammad Althagafi,
  • Norah Salem Alsaiari,
  • Muhammad Shakil

摘要

MXenes are a family of two-dimensional (2D) materials that have achieved considerable technological importance due to their superior physical characteristics. In this work, the physical properties of tantalum (Ta)-substituted 2D (Mo(1−x)Ta(x))2C MXenes are explored employing density functional theory (DFT). The crystal stability of the designed compositions is assessed by evaluating the structural parameters including lattice constant, bulk modulus, total volume, and energy, as well as cohesive energy. Their electronic character is analyzed through band structures and density of states, which show metallic behavior of all compositions. Optical properties including dielectric function, refractive index, energy loss function, reflectivity, and optical conductivity are also assessed. The value of ε2(0) for (Mo(0.75)Ta(0.25))2C is larger than for all other MXenes considered, so it is less transparent to electromagnetic radiation. Maximum reflectivity is observed for Ta2C. The thermoelectric characteristics, i.e., Seebeck coefficient, electrical conductivity, specific heat capacity, thermal conductivity, figure of merit, and power factor, are evaluated through semi-classical Boltzmann theory. The electrical conductivity is observed in the range of 1020 (1/Ωms). The maximum electrical conductivity of 2.7 × 1020 (1/Ωms) is measured for Ta2C at 800 K. The results suggest that these materials hold promise for application in thermoelectric and optoelectronic devices.