Super alkali (OLi3) doped boron nitride with enhanced nonlinear optical behavior

Abstract

In this study, density functional theory is used to examine the electronic and nonlinear optical properties of a narrative class boron nitride (B[Formula: see text]N[Formula: see text]) doped with super alkali OLi3. From the computational investigations, these complexes are highly stable and superalkali prefer a cubic position of the nanocage energetically to be chemisorbed. When superalkali doped on B[Formula: see text]N[Formula: see text], a significant decrease in the HOMO–LUMO energy gap was observed and this shifted the B[Formula: see text]N[Formula: see text] nanocage from insulator to n-type semiconductor. The HOMO–LUMO energy gap of pure B[Formula: see text]N[Formula: see text] was 6.84[Formula: see text]eV and when superalkali (OLi3) is doped on it, the HOMO–LUMO energy gap was changed in the range of 3.94–0.42[Formula: see text]eV. BNM2b showed a HOMO–LUMO energy gap of 3.94[Formula: see text]eV, while BNM4a showed a minimum HOMO–LUMO energy gap (0.42[Formula: see text]eV). Further, these systems showed a remarkable large first hyperpolarizability ([Formula: see text]) in the range of 626.72–75,757[Formula: see text]au and 1045–12,6261[Formula: see text]au. When the charge was shifted from superalkali to the nanocage, a small change in transition energies has occurred and consequently, hyperpolarizability ([Formula: see text]) values increased significantly. The vertical ionization energy of pure B[Formula: see text]N[Formula: see text] is 7.71[Formula: see text]eV, as superalkali is doped on it showed a significant change in VIE in BNM2b that indicated the highest VIE of about 6.47[Formula: see text]eV and BNM4a indicated lowest VIE 2.51[Formula: see text]eV. The TD-DFT investigations described that complexes illustrated greater transparency in the UV part which involves apart from greater NLO response for practical applications in the area of activity of optoelectronics.