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<p>Chalcogenide perovskites have recently emerged as a promising family of functional materials owing to their tunable electronic structures, chemical stability, and potential in thermoelectric, optoelectronic, and protective-coating applications. In this work, we present a comprehensive first-principles investigation of the structural, mechanical, thermal, electronic and optical properties of the chalcogenide perovskites BaTaS<sub>3</sub> and BaNbS<sub>3</sub> using density functional theory (DFT). The optimized lattice parameters for BaTaS<sub>3</sub> (a = 6.948 Å, c = 5.709 Å) and BaNbS<sub>3</sub> (a = 6.932 Å, c = 5.749 Å) agree well with available literature. Both compounds crystallize in the orthorhombic phase and exhibit metallic electronic characteristics. The calculated elastic constants satisfy the Born stability criteria, confirming their mechanical stability, while moderate elastic anisotropy is observed from the directional dependence of Young’s modulus. The evaluated bulk, shear, and Young’s moduli reveal that BaNbS<sub>3</sub> is mechanically stiffer than BaTaS<sub>3</sub>. The Debye temperatures were estimated to be 309.2&#xa0;K (BaTaS<sub>3</sub>) and 330.8&#xa0;K (BaNbS<sub>3</sub>), while the minimum lattice thermal conductivities were calculated as 2.7 and 2.88&#xa0;W m⁻¹ K⁻¹, respectively. Optical analysis reveals high reflectivity (&gt; 65%) in the visible–UV region and pronounced plasma resonance peaks at ~ 15&#xa0;eV. These quantitative results position BaTaS<sub>3</sub> and BaNbS<sub>3</sub> as promising chalcogenide perovskites for thermal-management and reflective-coating applications. Optical properties including the dielectric function, absorption coefficient, reflectivity, and energy-loss spectra were analyzed up to 50&#xa0;eV, revealing strong metallic reflectivity and a pronounced plasma resonance in the ultraviolet region. These results provide a detailed understanding of the intrinsic physical properties of BaTaS<sub>3</sub> and BaNbS<sub>3</sub> and establish them as representative members of the chalcogenide perovskite class for future theoretical and experimental exploration.</p>

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Ab Initio Study of Chalcogenide Perovskites BaXS3 (X = Ta, and Nb): Structural, Mechanical, Electronic and Optical Perspectives for Energy Storage Applications

  • 期刊论文

  • 发表日期：

    2026年1月20日

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  • Mufrat Montasir,
  • Nazmul Islam Nahid,
  • Sayed Sahriar Hasan,
  • Mohammad Yasin Hayat Khan,
  • Md. Hasan Mia,
  • Md. Rasheduzzaman,
  • Md. Zahid Hasan

摘要

Chalcogenide perovskites have recently emerged as a promising family of functional materials owing to their tunable electronic structures, chemical stability, and potential in thermoelectric, optoelectronic, and protective-coating applications. In this work, we present a comprehensive first-principles investigation of the structural, mechanical, thermal, electronic and optical properties of the chalcogenide perovskites BaTaS3 and BaNbS3 using density functional theory (DFT). The optimized lattice parameters for BaTaS3 (a = 6.948 Å, c = 5.709 Å) and BaNbS3 (a = 6.932 Å, c = 5.749 Å) agree well with available literature. Both compounds crystallize in the orthorhombic phase and exhibit metallic electronic characteristics. The calculated elastic constants satisfy the Born stability criteria, confirming their mechanical stability, while moderate elastic anisotropy is observed from the directional dependence of Young’s modulus. The evaluated bulk, shear, and Young’s moduli reveal that BaNbS3 is mechanically stiffer than BaTaS3. The Debye temperatures were estimated to be 309.2 K (BaTaS3) and 330.8 K (BaNbS3), while the minimum lattice thermal conductivities were calculated as 2.7 and 2.88 W m⁻¹ K⁻¹, respectively. Optical analysis reveals high reflectivity (> 65%) in the visible–UV region and pronounced plasma resonance peaks at ~ 15 eV. These quantitative results position BaTaS3 and BaNbS3 as promising chalcogenide perovskites for thermal-management and reflective-coating applications. Optical properties including the dielectric function, absorption coefficient, reflectivity, and energy-loss spectra were analyzed up to 50 eV, revealing strong metallic reflectivity and a pronounced plasma resonance in the ultraviolet region. These results provide a detailed understanding of the intrinsic physical properties of BaTaS3 and BaNbS3 and establish them as representative members of the chalcogenide perovskite class for future theoretical and experimental exploration.