DFT study of OLi3 and MgF3 doped boron nitride with enhanced nonlinear optical behavior

The electrical and optical properties of superalkali (OLi3) and superhalogen (MgF3) doped boron nitride nanocage are investigated. Superalkali and superhalogen are doped physically and substitutionally with boron nitride and its geometrical and optoelectronic properties are analyzed and compared systematically. In the doped nanocage of boron nitride, the linear optical polarizability and nonlinear optical hyperpolarizability increases to a greater extent. The increasing trend of the hyperpolarizability in the nanocage of metal-doped boron nitride depends on the atomicity of superhalogen and superalkali metal. The energy bandgap of HOMO-LUMO also decreases due to the injection of new energy levels in all the doped compounds of boron nitride near the Fermi level. Among different combinations, MgF3 and OLi3 doped with B12N10 found the most reliable combination with enhanced linear and nonlinear optical polarizability. The current clue gives wide applications for boron nitride nanocage in electrical instruments and devices that play an important role in the designing of efficient nonlinear optical materials. (C) 2021 Elsevier B.V. All rights reserved.

Automated summary

The electrical and optical properties of superalkali and superhalogen doped boron nitride nanocage were investigated. The study found that the doped nanocage showed higher optical polarizability and hyperpolarizability, as well as decreased energy bandgap. Among the different combinations, MgF3 and OLi3 doped with B12N10 exhibited the most reliable properties with enhanced optical polarizability. These findings are significant for the design of efficient nonlinear optical materials.