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<p>Highly efficient thermoelectric performance can be achieved in complex structures with suitable electronic properties and inherently low thermal conductivity, characteristic of Zintl phases. This study utilizes density functional theory (DFT) to provide the&#xa0;first comprehensive multi-property analysis&#xa0;of the rare-earth Zintl semiconductors RELi<sub>2</sub>X<sub>2</sub> (RE = Ce, Pr; X = P, As), investigating their structural, electronic, optical, magnetic, and thermoelectric properties. Calculations were performed using the full-potential linearized augmented plane wave (FP-LAPW) method with PBE-GGA and mBJ potentials, alongside semi-classical Boltzmann transport theory (BoltzTraP2) under the constant relaxation time approximation. The compounds are semiconductors with direct band gaps ranging from 0.43 to 0.80&#xa0;eV and exhibit strong optical absorption across the visible to low-UV spectrum. Substituting P with As increases lattice parameters, reduces the bulk modulus, and redshifts optical peaks, structural changes that favor lower lattice thermal conductivity. All compounds show p-type conductivity with positive Seebeck coefficients. Notably, PrLi<sub>2</sub>P<sub>2</sub> and PrLi<sub>2</sub>As<sub>2</sub> demonstrate promising thermoelectric figures of merit (ZT &gt; 1) and exhibit room-temperature ferromagnetism, while Ce-based compounds are diamagnetic. These results reveal the&#xa0;unique multifunctionality&#xa0;of the RELi<sub>2</sub>X<sub>2</sub> series, simultaneously offering promising thermoelectric efficiency for waste-heat recovery, strong optoelectronic response, and tunable magnetic order. This work bridges a significant knowledge gap for this material family and highlights their potential as versatile candidates for next-generation energy conversion and spintronic technologies.</p>

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Magnetism, optoelectronic, and thermoelectric properties of RELi2X2 (RE = Ce, Pr; C = P, As) rare earth Zintl semiconductors for optoelectronic and waste heat recovery applications

  • 期刊论文

  • 发表日期：

    2026年3月25日

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  • Sadia Yasin,
  • Hayat Ullah,
  • Mohja Jaouadi,
  • Yousuf Iqbal,
  • Arafa A. Yagob,
  • Sadia Mohammad Zribi,
  • Solima I. Yagoob

摘要

Highly efficient thermoelectric performance can be achieved in complex structures with suitable electronic properties and inherently low thermal conductivity, characteristic of Zintl phases. This study utilizes density functional theory (DFT) to provide the first comprehensive multi-property analysis of the rare-earth Zintl semiconductors RELi2X2 (RE = Ce, Pr; X = P, As), investigating their structural, electronic, optical, magnetic, and thermoelectric properties. Calculations were performed using the full-potential linearized augmented plane wave (FP-LAPW) method with PBE-GGA and mBJ potentials, alongside semi-classical Boltzmann transport theory (BoltzTraP2) under the constant relaxation time approximation. The compounds are semiconductors with direct band gaps ranging from 0.43 to 0.80 eV and exhibit strong optical absorption across the visible to low-UV spectrum. Substituting P with As increases lattice parameters, reduces the bulk modulus, and redshifts optical peaks, structural changes that favor lower lattice thermal conductivity. All compounds show p-type conductivity with positive Seebeck coefficients. Notably, PrLi2P2 and PrLi2As2 demonstrate promising thermoelectric figures of merit (ZT > 1) and exhibit room-temperature ferromagnetism, while Ce-based compounds are diamagnetic. These results reveal the unique multifunctionality of the RELi2X2 series, simultaneously offering promising thermoelectric efficiency for waste-heat recovery, strong optoelectronic response, and tunable magnetic order. This work bridges a significant knowledge gap for this material family and highlights their potential as versatile candidates for next-generation energy conversion and spintronic technologies.