NLO properties and electride characteristics of superalkalis doped all-cis-1,2,3,4,5,6-hexafluorocyclohexane complexes

Abstract

The designing and synthesis of efficient NLO materials is the demand of the century because of their importance in the development of photo-electronic devices. Herein, we studied the geometric, electronic, and nonlinear properties of superalkalis doped all-cis-1,2,3,4,5,6-hexafluorocyclohexane, Janus type complexes. These complexes have an unprecedented involvement of respective superalkalis as source of excess electrons, which resulted in the enhancement of nonlinear optical properties and electride characteristics. The interaction energies (−13.57 to −16.54 kcal mol−1) indicated the physisorption of superalkalis on C6H6F6. NBO charge analysis is used to predict the charge transfer during the complexation. The highest NLO response (1.68 ×106 au) is observed for Na2F@C6F6H6 complex. The enhancement in second hyperpolarizability (γo) values is seen at various frequencies. Further, to obtain NLO response from an experimental point of view, hyper Rayleigh scattering (βHRS) is also investigated. These complexes, in addition to being a new entry into excess electron compounds, will pave the way for the designing and synthesis of additional NLO materials. The remarkable static first hyperpolarizability (βo) and second hyperpolarizability (γo) responses make them ideal for future NLO materials.