DFT investigation on electronic properties of the first principle three models of titanium-zirconium nanoclusters doped with two molecules of gallium-arsenic

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 Ti_nZr_n (n = number of atoms) were doped with two molecules 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), molecular hardness (η), energy gap (Eg), softness (S), electronic charge (∆Nmax), 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 dielectric constant materials, which are particularly advantageous in manufacturing capacitors, as indicated by the values of energy gaps, DMs, and average polarizability.