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<p>In the present research work, we explored, for the first time, structural, electronic, elastic, thermodynamic, optical and thermoelectric properties of new ScTiRuAl quaternary Heusler (QH) compound within GGA and TB-mBJ approach. The FP-LAPW method within DFT framework was used for investigation of these properties. Indirect Band gaps of 0.66 and 0.62&#xa0;eV are obtained through both approaches, indicating that the considered material exhibit semiconducting behavior. The elastic and thermodynamic findings confirm that the material is both mechanically and thermodynamically stable. The optical research findings suggest that the material is well-suited for use in optoelectronic energy technologies. The power factors measured at room temperature were 6.28 × 10<sup>11</sup>&#xa0;Scm<sup>−1</sup>&#xa0;s<sup>−1</sup> using GGA and 5.92 × 10<sup>11</sup>&#xa0;Scm<sup>−1</sup>&#xa0;s<sup>−1</sup> using TB-mBJ. These results suggest that the material is suitable for applications in thermoelectric energy conversion.</p>

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Scandium-based comprehensive study of new ScTiRuAl quaternary Heusler alloy: insights into solar and thermoelectric energy applications

  • 期刊论文

  • 发表日期：

    2026年4月6日

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  • Dinesh Kumar,
  • Prakash Chand,
  • Lalit Mohan

摘要

In the present research work, we explored, for the first time, structural, electronic, elastic, thermodynamic, optical and thermoelectric properties of new ScTiRuAl quaternary Heusler (QH) compound within GGA and TB-mBJ approach. The FP-LAPW method within DFT framework was used for investigation of these properties. Indirect Band gaps of 0.66 and 0.62 eV are obtained through both approaches, indicating that the considered material exhibit semiconducting behavior. The elastic and thermodynamic findings confirm that the material is both mechanically and thermodynamically stable. The optical research findings suggest that the material is well-suited for use in optoelectronic energy technologies. The power factors measured at room temperature were 6.28 × 1011 Scm−1 s−1 using GGA and 5.92 × 1011 Scm−1 s−1 using TB-mBJ. These results suggest that the material is suitable for applications in thermoelectric energy conversion.