KBa₃M₂F₁₄Cl (M = Zr, Hf): novel short-wavelength mixed metal halides with the largest second-harmonic generation responses contributed by mixed functional moieties

Abstract

The development of short-wavelength nonlinear optical (NLO) materials is indispensable and urgently for further applications. Halides have been disregarded as potential NLO materials with deep-ultraviolet (DUV) cutoff edge owing to...

From CaBaM2F12 to K2BaM2F12 (M = Zr, Hf): Heterovalent Cation-Substitution-Induced Symmetry Break and Nonlinear-Optical Activity

“…The calculated band gap of KBZF (6.21 eV) is larger than that of KNa 2 ZrF 7 (5.98 eV), which is in accordance with their experimental UV cutoff edges. The bonding characters of Zr–F bonds in KBZF and KNa 2 ZrF 7 were calculated via the TB-LMTO-ASAP program. , The results imply that the Zr–F bond of ZrF 8 units in KBZF shows fewer bonding orbitals and more antibonding orbitals than those of ZrF 7 units in KNa 2 ZrF 7 (Figure S11), declaring that a stronger ionicity is favorable for a larger band gap.…”