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<p>In this study, we investigate the structural, electronic, elastic, optical, thermoelectric, and thermodynamic properties of the EuCo<sub>2</sub>Bi<sub>2</sub> compound using density functional theory (DFT) within the Wien2K software package. The generalized gradient approximation (GGA) is applied for exchange–correlation effects, while the Gibbs code is utilized for an in-depth thermodynamic analysis. Our results indicate that EuCo<sub>2</sub>Bi<sub>2</sub> exhibits metallic behavior, as evidenced by electronic bands crossing the Fermi level. The elastic property evaluation confirms its ductile nature, highlighting mechanical stability. Thermodynamic analysis reveals a sharp increase in heat capacity at constant volume up to 400 K, followed by saturation near 120 J·K<sup>−1</sup>·mol<sup>−1</sup>. Optical investigations demonstrate strong absorption in the ultraviolet region, with a peak absorption coefficient at approximately 6.8 eV. Furthermore, thermoelectric analysis identifies EuCo<sub>2</sub>Bi<sub>2</sub> as an n-type material with a high Seebeck coefficient and low electronic thermal conductivity. These findings suggest that EuCo<sub>2</sub>Bi<sub>2</sub> holds promising potential for applications in thermoelectric devices, optoelectronics, and energy storage technologies.</p>

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DFT-Based Investigation of EuCo2Bi2 for Thermoelectric and Optoelectronic Applications

  • 期刊论文

  • 发表日期：

    2025年9月3日

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  • A. Jabar,
  • N. Maaouni,
  • S. Benyoussef,
  • L. Bahmad

摘要

In this study, we investigate the structural, electronic, elastic, optical, thermoelectric, and thermodynamic properties of the EuCo2Bi2 compound using density functional theory (DFT) within the Wien2K software package. The generalized gradient approximation (GGA) is applied for exchange–correlation effects, while the Gibbs code is utilized for an in-depth thermodynamic analysis. Our results indicate that EuCo2Bi2 exhibits metallic behavior, as evidenced by electronic bands crossing the Fermi level. The elastic property evaluation confirms its ductile nature, highlighting mechanical stability. Thermodynamic analysis reveals a sharp increase in heat capacity at constant volume up to 400 K, followed by saturation near 120 J·K−1·mol−1. Optical investigations demonstrate strong absorption in the ultraviolet region, with a peak absorption coefficient at approximately 6.8 eV. Furthermore, thermoelectric analysis identifies EuCo2Bi2 as an n-type material with a high Seebeck coefficient and low electronic thermal conductivity. These findings suggest that EuCo2Bi2 holds promising potential for applications in thermoelectric devices, optoelectronics, and energy storage technologies.