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 (B12N12) 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 B12N12, a significant decrease in the HOMO-LUMO energy gap was observed and this shifted the B12N12 nanocage from insulator to n-type semiconductor. The HOMO-LUMO energy gap of pure B12N12 was 6.84eV and when superalkali (OLi3) is doped on it, the HOMO-LUMO energy gap was changed in the range of 3.94-0.42eV. BNM2b showed a HOMO-LUMO energy gap of 3.94eV, while BNM4a showed a minimum HOMO-LUMO energy gap (0.42eV). Further, these systems showed a remarkable large first hyperpolarizability (β) in the range of 626.72-75,757au and 1045-12,6261au. When the charge was shifted from superalkali to the nanocage, a small change in transition energies has occurred and consequently, hyperpolarizability (β) values increased significantly. The vertical ionization energy of pure B12N12 is 7.71eV, as superalkali is doped on it showed a significant change in VIE in BNM2b that indicated the highest VIE of about 6.47eV and BNM4a indicated lowest VIE 2.51eV. 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.