Abstract
Fabrication of stable nonlinear optical materials is highly demanding due to their widespread applications in optical and optoelectronic devices. Novel inorganic complexes are theoretically designed and investigated by doping superalkalis on Zn12O12 cluster. The results reveal that doping causes shifting of excess electrons from superalkalis towards Zn12O12 cluster and enhances the NLO properties of these isomers. Moreover, the effect of doping different superalkalis (Li3O, Na3O and K3O) over Zn12O12 nanocages is also studied. All the isomers have shown excellent NLO response and are transparent under ultraviolet region of workable laser conditions. Comparative analysis reveals that hyperpolarizability shows monotonic dependence on atomic number of metal atom in the superalkalis. K3O@Zn12O12 exhibits the highest first hyperpolarizability (beta(o)) value of 394,217 au. The band gap is reduced up to 70% as compared to pristine nanocage, making them n-type semiconductors. This study provides a pathway for designing thermally stable inorganic complexes as potential precursors for high-performance NLO materials.