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<p>The structural, optoelectronic, and thermoelectric properties of novel full-Heusler AcCuZ<sub>2</sub> (Z = Se, Te) alloys were investigated using semiclassical Boltzmann transport theory and density functional theory (DFT). The goal of this work is to provide theoretical predictions about the material’s potential use in optical devices. The structural characteristics including formation and cohesive energy showed that both Heusler compounds were structurally and thermodynamically stable. We computed the electronic properties using the modified Becke–Johnson (mBJ) and mBJ + spin–orbit coupling (SOC) approximations. Estimated bandgap values of 1.23&#xa0;eV and 0.41&#xa0;eV were found for AcCuSe<sub>2</sub> and AcCuTe<sub>2</sub>, respectively, using the Tran–Blaha (TB)-mBJ approximation, while reduced bandgap values of 1.21&#xa0;eV and 0.38&#xa0;eV were observed using mBJ + SOC. The Ac-<i>f</i>, Cu-<i>d</i>, and Z-<i>p</i> (Z = Se, Te) orbitals were shown to play a prominent role in the formation of states around the valence band maximum (VBM) and conduction band minimum (CBM), as reflected from the orbital density-of-states (ODOS) analysis. A thorough examination of the optical properties indicated the potential for application of AcCuSe<sub>2</sub> and AcCuTe<sub>2</sub> in various solar energy systems due to their substantial absorption in the visible and ultraviolet (UV) regions. Of the two compounds, AcCuTe<sub>2</sub> showed larger dielectric function (<i>ε</i><sub>1</sub>) and refractive index values and the highest absorption, making it a more suitable contender for optoelectronic and associated applications. The transport parameters including figure of merit, power factor, Seebeck coefficient, and electrical, lattice, and thermal conductivity were calculated using the BoltzTraP code, based on temperature and chemical potential. The transport features revealed that these materials are suitable for thermoelectric devices due to their higher power factor, electrical conductivity, and figure of merit.</p>

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Exploring the Multifunctional Properties of Novel Full-Heusler AcCuZ2 (Z = Se, Te) for High-Efficiency Photovoltaic and Renewable Energy Technologies

  • 期刊论文

  • 发表日期：

    2025年8月8日

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  • Abrar Nazir,
  • Aparna Dixit,
  • Ali B. M. Ali,
  • Ejaz Ahmad Khera,
  • Mumtaz Manzoor,
  • Ramesh Sharma,
  • Sabirov Sardor,
  • Abdulla Hayitov,
  • Sattam Al Otaibi,
  • Khaled Althubeiti

摘要

The structural, optoelectronic, and thermoelectric properties of novel full-Heusler AcCuZ2 (Z = Se, Te) alloys were investigated using semiclassical Boltzmann transport theory and density functional theory (DFT). The goal of this work is to provide theoretical predictions about the material’s potential use in optical devices. The structural characteristics including formation and cohesive energy showed that both Heusler compounds were structurally and thermodynamically stable. We computed the electronic properties using the modified Becke–Johnson (mBJ) and mBJ + spin–orbit coupling (SOC) approximations. Estimated bandgap values of 1.23 eV and 0.41 eV were found for AcCuSe2 and AcCuTe2, respectively, using the Tran–Blaha (TB)-mBJ approximation, while reduced bandgap values of 1.21 eV and 0.38 eV were observed using mBJ + SOC. The Ac-f, Cu-d, and Z-p (Z = Se, Te) orbitals were shown to play a prominent role in the formation of states around the valence band maximum (VBM) and conduction band minimum (CBM), as reflected from the orbital density-of-states (ODOS) analysis. A thorough examination of the optical properties indicated the potential for application of AcCuSe2 and AcCuTe2 in various solar energy systems due to their substantial absorption in the visible and ultraviolet (UV) regions. Of the two compounds, AcCuTe2 showed larger dielectric function (ε1) and refractive index values and the highest absorption, making it a more suitable contender for optoelectronic and associated applications. The transport parameters including figure of merit, power factor, Seebeck coefficient, and electrical, lattice, and thermal conductivity were calculated using the BoltzTraP code, based on temperature and chemical potential. The transport features revealed that these materials are suitable for thermoelectric devices due to their higher power factor, electrical conductivity, and figure of merit.