Combination of d10-cations and fluorine anion as active participants to design novel borate/carbonate nonlinear optical materials

In d(10) systems, the strong p-d interaction between (O-p and Zn/Cd-d) increases the bandwidth of valence band and shrinks band gap, which limited their commercial application in numerous devices (e.g., lightemitting diodes, lasers, and transistors). To overcome these limitations, the fluorine anions are introduced that decrease the intensity of cation-anion (Zn/Cd-O) bonding, shift the energy levels, and consequently tune the electronic and optical properties of d(10) borate/carbonate systems such as in BaZnBO3F, BaZnCO3F2, KCdCO3F, and RbCdCO3F. Moreover, large polarizability of F anions makes the [Zn/CdO3F2] polyhedral (as a secondary building units (SBU)) an active NLO unit for the enhancement of second harmonic generation (SHG). Thus, the functionality of d(10) cations (Zn, Cd) is consolidated with F anions to influence the electronic structure and optical properties of d(10) borate/carbonate systems by using ab initio approach. In addition, an effective strategy is developed for the choice of appropriate cations, which can make d(10) borate/carbonate fluoride system an excellent candidate for laser, window, and lens applications in the UV/DUV spectral region. (C) 2018 Elsevier B.V. All rights reserved.