Materials science enhances the properties of metallic systems by combining components to create intermetallic compounds and alloys.Metallic alloy nanoclusters and doped metallic alloy nanoclusters hold potential applications in electronics, engineering, catalysis, and medicine.This study, examines three models of titanium-zirconium nanoclusters, denoted as TinZrn (n = number of atoms) were doped with two mols. of gallium-arsenic for each model.The constructed models include Ti5Zr4, Ti4Zr6, Ti6Zr9, Ti5Zr4Ga2As2, Ti4Zr6Ga2As2, and Ti6Zr9Ga2As2 utilizing Gaussian 09, DFT calculations, and B3PW-91 with LanL2DZ basis sets for each model.The study investigates the ionization potential (IP), electron affinity (EA), dipole moment (DM), mol. hardness (η), energy gap (Eg), softness (S), electronic charge (ΔNmax), binding energy (BE), IR and Raman activity of these nanoclusters.The results confirm the stability of nanoclusters.In conclusion, developing alloys that transition from nonconductive to semiconductive enhances it applications.The electronic devices including transistors, detectors, sensors, solar cells, integrated circuits and processors, optical devices, and high dielec. constant materials, which are particularly advantageous in manufacturing capacitors, as indicated by the values of energy gaps, DMs, and average polarizability.