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<p>This study investigates the light hydrides XSH<sub>3</sub> (X = Rb, K) using density functional theory (DFT) within the CASTEP code, complemented by thermoelectric property analysis via BoltzTraP2. Formation energy calculations confirm the thermodynamic stability of both compounds, with RbSH<sub>3</sub> exhibiting slightly greater stability. Mechanical properties reveal that RbSH<sub>3</sub> possesses superior shear and Young’s moduli, indicating higher resistance to deformation, while KSH<sub>3</sub> has a larger bulk modulus, suggesting enhanced resistance to volumetric compression. Electronic structure analysis confirms the metallic nature of both materials, characterized by a high density of states at the Fermi level and the absence of a bandgap. Optical properties indicate a stronger response from RbSH<sub>3</sub> in the lower energy region, potentially influencing its light interaction characteristics. Thermoelectric analysis shows relatively low Seebeck coefficients, as expected for metals, limiting their thermoelectric efficiency. Regarding hydrogen storage, KSH<sub>3</sub> exhibits a higher gravimetric capacity (4.07&#xa0;wt%) compared to RbSH<sub>3</sub> (2.5&#xa0;wt%), making it a more favorable candidate. These findings provide a comprehensive understanding of the stability and fundamental properties of these hydrides, offering insights into their potential applications in energy-related technologies.</p>

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First-principles investigation of structural, electronic, mechanical, optical, and thermoelectric properties of light hydrides XSH3 (X = Rb, K) for energy applications

  • 期刊论文

  • 发表日期：

    2025年12月3日

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  • Y. Chnika,
  • A. Jabar,
  • L. Bahmad,
  • R. Ahl Laamara

摘要

This study investigates the light hydrides XSH3 (X = Rb, K) using density functional theory (DFT) within the CASTEP code, complemented by thermoelectric property analysis via BoltzTraP2. Formation energy calculations confirm the thermodynamic stability of both compounds, with RbSH3 exhibiting slightly greater stability. Mechanical properties reveal that RbSH3 possesses superior shear and Young’s moduli, indicating higher resistance to deformation, while KSH3 has a larger bulk modulus, suggesting enhanced resistance to volumetric compression. Electronic structure analysis confirms the metallic nature of both materials, characterized by a high density of states at the Fermi level and the absence of a bandgap. Optical properties indicate a stronger response from RbSH3 in the lower energy region, potentially influencing its light interaction characteristics. Thermoelectric analysis shows relatively low Seebeck coefficients, as expected for metals, limiting their thermoelectric efficiency. Regarding hydrogen storage, KSH3 exhibits a higher gravimetric capacity (4.07 wt%) compared to RbSH3 (2.5 wt%), making it a more favorable candidate. These findings provide a comprehensive understanding of the stability and fundamental properties of these hydrides, offering insights into their potential applications in energy-related technologies.