A DFT study of (La ₂ O ₃ ) n clusters and effect of Ba, Y and Hf doping for their optoelectronic applications

(La2O3)n (n=1-5) clusters have been computationally studied using DFT and TDDFT with B3LYP functional under hybrid GGA approximation and LANL2DZ basis set. The doping effect of various elements like Ba, Y and Hf on the structural, electronic and non-linear optical (NLO) properties of (La2O3)n clusters has been studied for finding their optoelectronic applications. Different optimised geometries of (La2O3)n and Ba, Y and Hf doped (La2O3)n clusters have been obtained. HOMO-LUMO gap (ΔE) and chemical hardness (τ) of (La2O3)n clusters decreases significantly with doping of Ba, Y and Hf atoms making these clusters very reactive. Refractive index and the absorption in UV–VIS region of electromagnetic spectra of Ba, Y and Hf doped (La2O3)n clusters increases as compared to (La2O3)n clusters making these clusters suitable to be used as additives in the manufacturing of various types of glasses. Also, dielectric constant (ϵ) of Ba, Y and Hf doped (La2O3)n clusters increases finding their applications to be used in the oxide layer of MOSFETs.