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<p>We present a comprehensive first-principles investigation of the structural, electronic, optical, elastic, and magnetic properties of Ni<sub>2</sub>X (X = In, Si) intermetallic compounds. The optimized lattice constants are 5.79 Å for Ni<sub>2</sub>In and 5.36 Å for Ni<sub>2</sub>Si, with the smaller value for Ni<sub>2</sub>Si reflecting the smaller covalent radius of Si compared to In. Electronic structure calculations confirm metallic behavior for both materials, dominated by Ni d-states at the Fermi level. Optically, Ni<sub>2</sub>In exhibits higher reflectivity in the visible range (0.45–0.50), while Ni<sub>2</sub>Si shows stronger absorption, reaching 2.1 × 10<sup>6</sup>&#xa0;cm<sup>−1</sup> at 14&#xa0;eV, making it more suitable for UV applications. Mechanically, Ni<sub>2</sub>In is stiffer and brittle (Young’s modulus 251 GPa, Pugh’s ratio 0.99), whereas Ni<sub>2</sub>Si is softer and ductile (Young’s modulus 147 GPa, Pugh’s ratio 2.99). Magnetically, Ni<sub>2</sub>In displays a total spin magnetic moment of 0.441 μB/cell, while Ni<sub>2</sub>Si is nearly non-magnetic (0.037 μB/cell) due to strong Ni–Si hybridization. These results demonstrate that main group substitution effectively tunes the properties of these compounds, making Ni<sub>2</sub>In promising for spintronic and visible-light optoelectronic devices, and Ni<sub>2</sub>Si better suited for UV photonics and ductile structural applications.</p>

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Electronic Structure and Optical Characteristics of Ni2X (X = In, Si) Intermetallic Compounds for Visible and UV Applications

  • 期刊论文

  • 发表日期：

    2026年4月6日

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  • Amir Ullah,
  • Nourreddine Sfina,
  • M. D. Alshahrani,
  • Salma Alshehri,
  • Saleha Qissi,
  • Nawal K. Almaymoni,
  • Essam A. Al-Ammar,
  • Mudasser Husain,
  • Nasir Rahman

摘要

We present a comprehensive first-principles investigation of the structural, electronic, optical, elastic, and magnetic properties of Ni2X (X = In, Si) intermetallic compounds. The optimized lattice constants are 5.79 Å for Ni2In and 5.36 Å for Ni2Si, with the smaller value for Ni2Si reflecting the smaller covalent radius of Si compared to In. Electronic structure calculations confirm metallic behavior for both materials, dominated by Ni d-states at the Fermi level. Optically, Ni2In exhibits higher reflectivity in the visible range (0.45–0.50), while Ni2Si shows stronger absorption, reaching 2.1 × 106 cm−1 at 14 eV, making it more suitable for UV applications. Mechanically, Ni2In is stiffer and brittle (Young’s modulus 251 GPa, Pugh’s ratio 0.99), whereas Ni2Si is softer and ductile (Young’s modulus 147 GPa, Pugh’s ratio 2.99). Magnetically, Ni2In displays a total spin magnetic moment of 0.441 μB/cell, while Ni2Si is nearly non-magnetic (0.037 μB/cell) due to strong Ni–Si hybridization. These results demonstrate that main group substitution effectively tunes the properties of these compounds, making Ni2In promising for spintronic and visible-light optoelectronic devices, and Ni2Si better suited for UV photonics and ductile structural applications.