Abstract
In d10 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., light-emitting 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 d10 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 d10 cations (Zn, Cd) is consolidated with F¯ anions to influence the electronic structure and optical properties of d10 borate/carbonate systems by using ab initio approach. In addition, an effective strategy is developed for the choice of appropriate cations, which can make d10 borate/carbonate fluoride system an excellent candidate for laser, window, and lens applications in the UV/DUV spectral region.
Published Version
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