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<p>This study presents a comprehensive first-principles investigation of the novel ternary chalcogenide Cs<sub>2</sub>MnS<sub>2</sub> for sustainable energy-harvesting applications. Density functional theory combined with Boltzmann transport calculations confirms the mechanical, thermodynamic, and dynamical stability of the compound. Electronic structure analysis predicts an indirect band gap of 2.29&#xa0;eV, while optical absorption begins near 2.8&#xa0;eV due to the lowest direct allowed transition and the absence of phonon-assisted optical processes. The material exhibits strong ultraviolet absorption, high photoconductivity, and a significant dielectric response, indicating promising potential for UV optoelectronic and photovoltaic applications. Thermoelectric calculations show that thermal conductivity increases with carrier concentration, reaching approximately 1.07&#xa0;Wm<sup>−1</sup>&#xa0;K<sup>−1</sup> for holes and 1.31&#xa0;Wm<sup>−1</sup>&#xa0;K<sup>−1</sup> for electrons at 300&#xa0;K. Compared with SnSe, Cs<sub>2</sub>MnS<sub>2</sub> shows a higher power factor and a comparable figure of merit (ZT = 0.11) at 300&#xa0;K. Moreover, the <i>n</i>-type configuration achieves a maximum ZT value of 0.21, surpassing the <i>p</i>-type counterpart (ZT = 0.11). Further reduction of thermal conductivity through alloying, defect engineering, or nanostructuring may enhance its thermoelectric efficiency, positioning Cs<sub>2</sub>MnS<sub>2</sub> as a promising lead-free and eco-friendly material for waste heat recovery and sustainable energy technologies.</p>

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Promise and challenges of Cs2MnS2: optoelectronic and thermoelectric properties for sustainable energy applications

  • 期刊论文

  • 发表日期：

    2026年7月18日

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  • M. M. Rabbi,
  • M. A. Hossain,
  • Mst. A. Khatun,
  • F. Parvin,
  • A. K. M. A. Islam

摘要

This study presents a comprehensive first-principles investigation of the novel ternary chalcogenide Cs2MnS2 for sustainable energy-harvesting applications. Density functional theory combined with Boltzmann transport calculations confirms the mechanical, thermodynamic, and dynamical stability of the compound. Electronic structure analysis predicts an indirect band gap of 2.29 eV, while optical absorption begins near 2.8 eV due to the lowest direct allowed transition and the absence of phonon-assisted optical processes. The material exhibits strong ultraviolet absorption, high photoconductivity, and a significant dielectric response, indicating promising potential for UV optoelectronic and photovoltaic applications. Thermoelectric calculations show that thermal conductivity increases with carrier concentration, reaching approximately 1.07 Wm−1 K−1 for holes and 1.31 Wm−1 K−1 for electrons at 300 K. Compared with SnSe, Cs2MnS2 shows a higher power factor and a comparable figure of merit (ZT = 0.11) at 300 K. Moreover, the n-type configuration achieves a maximum ZT value of 0.21, surpassing the p-type counterpart (ZT = 0.11). Further reduction of thermal conductivity through alloying, defect engineering, or nanostructuring may enhance its thermoelectric efficiency, positioning Cs2MnS2 as a promising lead-free and eco-friendly material for waste heat recovery and sustainable energy technologies.