A New Strategy of bi-Alkali Metal Doping to Design Boron Phosphide Nanocages of High Nonlinear Optical Response with Better Thermodynamic Stability

Nonlinear optical materials have gained immense scientific interest in the recent times owing to their vast applications various fields. Continuous strides are made design and synthesize with large nonlinear response high thermodynamic stability. In this regard, we present here bi-alkali metal doping on boron phosphide nanocage as a new strategy thermodynamically stable response. The geometric, thermodynamic, electronic, properties of complexes explored through density functional theory (DFT) simulations. alkali atoms introduces excess electrons host (B12P12) nanocage. These contribute towards formation HOMOs, which reduce HOMO–LUMO gaps designed complexes. range from 0.63 eV 3.69 eV. diffused also induce hyperpolarizability values i.e. up 4.0 × 104au. TD-DFT calculations been performed for crucial transition states UV–VIS analysis. Non-covalent interaction (NCI) along quantum molecules (QTAIM) analyses carried out understand bonding interactions between B12P12 All obtained results suggest that doped nanocages exceptionally improved NLO