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<p>Developing novel materials has received significant attention in response to the growing demand for sustainable and energy-efficient materials in renewable energy systems. This study investigates copper-based chalcogenides structural, electronic, elastic, and optical properties of XCuPbS<sub>3</sub>(X = Er, Eu). The electronic structure calculations enhance the bandgap values, ranging from 0.5&#xa0;eV to 1.9&#xa0;eV, which exhibit the semiconducting nature of materials for both spin channels of transition metal chalcogenides. The total and partial density of states calculations are performed to highlight the specific contributions of individual atomic orbitals to the formation of electronic bands. The elastic properties were examined to display anisotropic mechanical behavior, with higher bulk modulus and greater stiffness of both compounds. Both compounds show strong absorption in the ultraviolet range, suggesting their suitability for optoelectronic applications, particularly in perovskite-based solar cells. The Debye temperature, based on specific heat and elastic constants, is consistent at lower temperatures and attains a maximum at 300&#xa0;K. The Seebeck coefficient is positive, indicating the properties of a p-type semiconductor. The highest power factor is approximately 2.0 × 10<sup>11</sup> W m<sup>− 1</sup> K<sup>− 2</sup>. At 600&#xa0;K, the thermoelectric figure of merit ZT reaches its maximum value of 1.2. These materials demonstrate good mechanical stability, suggesting their potential for various technological applications. The analysis reveals that these materials possess significant thermal stability, further supporting their suitability for long-term deployment in optical and thermoelectric devices.</p>

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Computational investigation on structural, elastic, optoelectronic, and transport properties of low-cost XCuPbS3(X = Er, Eu) transition metal-based chalcogenides for energy application: GGA + U approximations

  • 期刊论文

  • 发表日期：

    2025年7月11日

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  • Shahzad Sohail,
  • Muhammad Irfan,
  • Quratul Ain,
  • Fatma A. Ibrahim,
  • Mohamed S. Hamdy,
  • Emad M. Ahmed

摘要

Developing novel materials has received significant attention in response to the growing demand for sustainable and energy-efficient materials in renewable energy systems. This study investigates copper-based chalcogenides structural, electronic, elastic, and optical properties of XCuPbS3(X = Er, Eu). The electronic structure calculations enhance the bandgap values, ranging from 0.5 eV to 1.9 eV, which exhibit the semiconducting nature of materials for both spin channels of transition metal chalcogenides. The total and partial density of states calculations are performed to highlight the specific contributions of individual atomic orbitals to the formation of electronic bands. The elastic properties were examined to display anisotropic mechanical behavior, with higher bulk modulus and greater stiffness of both compounds. Both compounds show strong absorption in the ultraviolet range, suggesting their suitability for optoelectronic applications, particularly in perovskite-based solar cells. The Debye temperature, based on specific heat and elastic constants, is consistent at lower temperatures and attains a maximum at 300 K. The Seebeck coefficient is positive, indicating the properties of a p-type semiconductor. The highest power factor is approximately 2.0 × 1011 W m− 1 K− 2. At 600 K, the thermoelectric figure of merit ZT reaches its maximum value of 1.2. These materials demonstrate good mechanical stability, suggesting their potential for various technological applications. The analysis reveals that these materials possess significant thermal stability, further supporting their suitability for long-term deployment in optical and thermoelectric devices.