Exploring Structural, Optoelectronic, Phonon, Spintronic, and Thermodynamic Properties of Novel Full-Heusler Compounds TiMCu2 (M = Al, Ga, In): Eco-Friendly Materials for Next-Generation Renewable Energy Technologies

초록

This work presents a comprehensive first-principles investigation of the structural, electronic, magnetic, optical, and thermodynamic properties of Ti-based full-Heusler compounds TiMCu2 (M = Al, Ga, In). Using density functional theory within the GGA+U framework, the compounds were optimized and analyzed to evaluate their stability and potential for functional applications. The results confirm robust structural and dynamic stability, as verified by elastic constants and phonon dispersion curves. All studied systems exhibit metallic character with pronounced spin polarization, while TiGaCu2 shows the strongest total magnetization, highlighting its suitability for spintronic devices. Optical analyses reveal strong absorption across the visible and near-UV regions, low reflectivity, and favorable dielectric behavior, indicating promise for photovoltaic and optoelectronic applications. Thermodynamic modeling further confirms stability under high temperature and pressure, reinforcing their practical viability. Overall, the TiMCu2 family demonstrates multifunctional characteristics, positioning them as eco-friendly and cost-effective candidates for next-generation renewable energy, spintronic, and optoelectronic technologies.

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