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<p>Tunable band gap semiconductor compounds are uncommon but highly appealing due to their unique properties. We propose a new family of equiatomic quaternary Heusler alloys based on Yttrium, YX'MZ (where X' = Hf, Nb, Ta, Ti, V, Zr; M = Cr, Fe, Mn, Mo, Os, Re, Ru, Tc, W; and Z = Al, Ga, In, Si, Ge, Sn, P, Sb), with the goal of identifying compounds with semiconducting behavior. Theoretical computations are employed to study the atomic-site preferences of 62 yttrium-based quaternary Heusler alloys. According to our findings, crystallization of Y-type (I) structures occurs more frequently when heavier transition metals (particularly from groups 7 and 8, such as Tc, Re, and Os) are involved. The electronic, elastic, and optical properties are examined through theoretical simulations. We identify 30 quaternary Heusler semiconductors using both GGA-PBE and HSE06 methods. Y-Type (I) structures behave as semiconductors in both the GGA and HSE06 approximations, while Y-type (II) structures exhibit metallic characteristics in both spin-up and spin-down configurations. With band gaps ranging from 0.66 to 1.33 eV, these novel stable quaternary Heusler semiconductors display distinctive features that set them apart from conventional semiconductors, including significant dielectric screening and strong optical absorption in the visible region.</p>

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Study of physical properties of a new series of 62 yttrium-based quaternary Heusler with hybrid density functional (HSE06) for accurate band gap prediction

  • 期刊论文

  • 发表日期：

    2025年8月14日

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  • Abdel Basset Abdelli,
  • Salem Hebri,
  • Imad Khaled Bensafa,
  • Djillali Bensaid,
  • Lemya Amrani

摘要

Tunable band gap semiconductor compounds are uncommon but highly appealing due to their unique properties. We propose a new family of equiatomic quaternary Heusler alloys based on Yttrium, YX'MZ (where X' = Hf, Nb, Ta, Ti, V, Zr; M = Cr, Fe, Mn, Mo, Os, Re, Ru, Tc, W; and Z = Al, Ga, In, Si, Ge, Sn, P, Sb), with the goal of identifying compounds with semiconducting behavior. Theoretical computations are employed to study the atomic-site preferences of 62 yttrium-based quaternary Heusler alloys. According to our findings, crystallization of Y-type (I) structures occurs more frequently when heavier transition metals (particularly from groups 7 and 8, such as Tc, Re, and Os) are involved. The electronic, elastic, and optical properties are examined through theoretical simulations. We identify 30 quaternary Heusler semiconductors using both GGA-PBE and HSE06 methods. Y-Type (I) structures behave as semiconductors in both the GGA and HSE06 approximations, while Y-type (II) structures exhibit metallic characteristics in both spin-up and spin-down configurations. With band gaps ranging from 0.66 to 1.33 eV, these novel stable quaternary Heusler semiconductors display distinctive features that set them apart from conventional semiconductors, including significant dielectric screening and strong optical absorption in the visible region.