Engineering Quantum Functionality: A First‐Principles Insight of the Zr 6 NiX 2 (X = Bi, Sb, Te) System for Integrated Superconducting, Plasmonic, and Thermoelectric Applications

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ABSTRACT The integration of superconducting, plasmonic and thermoelectric functionalities within a single material platform is important for next‐generation quantum and energy technologies. However, the role of p‐block compositional tuning in connecting these phenomena remains insufficiently understood. This study presents a first‐principles density functional theory investigation of the hexagonal Zr 6 Ni(Bi/Sb/Te) 2 intermetallic series, with emphasis on the electron loading effect. Structural optimization confirms strong stability and systematic lattice modulation across the replacement series. Electronic structure results show metallic behavior in all compounds, with Zr 4d and Ni 3d states dominating near the Fermi level. Te substitution shifts the Fermi level toward a higher density of states region, enhancing superconductivity related parameters such as the Sommerfeld coefficient and Pauli paramagnetic susceptibility. Fermi surface analysis further reveals complex multiband topology and substitution dependent pocket restructuring. Optical results indicate strong anisotropic plasmonic behavior, with Zr 6 NiTe 2 showing a blue‐shifted plasma resonance in the deep ultraviolet region. Transport calculations show that Zr 6 NiBi 2 and Zr 6 NiSb 2 provide superior thermoelectric performance, with figure of merit values approaching 0.64. These findings identify p‐block substitution as an effective route for tuning quantum and energy‐related functionalities.

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