Effect of fluorination on bandgap, first and second order hyperpolarizabilities in lithium substituted adamantane: A time dependent density functional theory

• Published in: Chemical physics letters Vol. 715; pp. 310 - 316
• Main Authors: Begam Elavarasi, S., Deepa Mariam, Ummal Momeen, M., Hu, Jianping, Guin, Mridula
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01-01-2019
• Subjects: Adamanatne; Hyperpolarizability; Non linear responses; TDDFT; Adamanatne; Non linear responses; TDDFT; Hyperpolarizability
• ISSN: 0009-2614; 1873-4448
• DOI: 10.1016/j.cplett.2018.11.034

[Display omitted]
•Fluorination leads interesting variations in the first and second order optical responses in Lithium substituted Adamantane.•The fluorinated Li-Adamantane derivatives have absorption wavelengths range from UV to IR regions.•F3Li-Adm derivative exhibits better second harmonic conversion efficiency at Nd:YAG Laser wavelength.
Time dependent density functional theory is used to systematically examine the band gap variation of Li-substituted adamantanes upon fluorination. It is realized that the absorption wavelength of Li-Adamantane can be fine tuned within UV–Visible region by changing the degree of fluorination. The static and dynamic hyperpolarizabilities of fluorinated Li-Adamantane derivatives were computed using coupled perturbed Kohn Sham theory. In this article, we report Pockel, dc-Kerr, ESHG, degenerate four wave mixing coefficients and nonlinear refractive indices from the first and second order hyperpolarizability calculations. A high positive nonlinear refractive index and significant second harmonic generation efficiency at Nd:YAG Laser wavelength are observed in F3Li-Adm derivative.