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

S Shafiq, RA Shehzad, M Yaseen, K Ayub… - Journal of Molecular …, 2022 - Elsevier
The electrical and optical properties of superalkali (OLi 3) and superhalogen (MgF 3) 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 …
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