Exploring a new short-wavelength nonlinear optical fluoride material featuring unprecedented polar cis-[Zr₆F₃₄]¹⁰⁻ clusters

Abstract

Traditional fluorides are rarely reported as candidates for nonlinear optical (NLO) materials featuring deep-ultraviolet (DUV) cutoff edge. Theoretical investigations suggest that the ZrF8 dodecahedron shows large polarizability anisotropy and benefits...

Centrosymmetric CaBaMF8 and Noncentrosymmetric Li2CaMF8 (M = Zr, Hf): Dimension Variation and Nonlinear Optical Activity Resulting from an Isovalent Cation Substitution-Oriented Design

“…CaBaZrF 8 ( 1 ) is selected as a representative to describe the structure. The Zr atom is 8-fold surrounded by F atoms and form a symmetric ZrF 8 dodecahedron ( d (Zr–F) = 2.0737(11)–2.1697(11) Å) (Figure S3a and Table S3), which is comparable with the bond lengths in K 3 Ba 2 Zr 6 F 31 , K 3 ZrF 4 (SbF 4 )­(SbF 5 ), and K 8 (ZrF 6 )­(Sb 2 Zr 2 F 20 ) . The symmetric ZrF 8 dodecahedra are isolated from each other.…”

“…The fluoride KNa 2 ZrF 7 reported by our group in 2021 exhibits a phase-matchable (PM) SHG effect (0.4× KDP) and a large experimental band gap (5.07 eV) . The newly discovered K 3 Ba 2 Zr 6 F 31 (0.5× KDP) with a polar cis -[Zr 6 F 34 ] 10– cluster successfully pushes the transparency window to below 200 nm …”

“…44 The newly discovered K 3 Ba 2 Zr 6 F 31 (0.5× KDP) with a polar cis-[Zr 6 F 34 ] 10− cluster successfully pushes the transparency window to below 200 nm. 45 Based on the above strategies, in this paper, two new fluorides with CS and semblable structures, CaBaMF 8 (M = Zr (1), Hf (2)), have been obtained. After the search of ICSD, Li 2 CaHfF 8 that was first reported by Gesland in 1999, representing an analogical chemical composition and formula with 2 but an absolutely disparate structure and property, caught our attention.…”

Wide band gap selenide infrared nonlinear optical materials AIIMg6Ga6Se16 with strong SHG responses and high laser-induced damage thresholds

“…To understand the structure–performance relationship, the band structures, total and partial density of states (TDOS/PDOS) were computed by DFT calculations. 46–48 As shown in Fig. 4a, S4a and c,† the title compounds could be direct band gap compounds with calculated GGA band gaps of 1.851 eV (CaMg 6 Ga 6 Se 16 ), 1.866 eV (SrMg 6 Ga 6 Se 16 ) and 1.853 eV (BaMg 6 Ga 6 Se 16 ).…”

Centric Sc(HPO3)(H2PO3)(H2O) and Acentric Sc(H2PO3)3: Two Ultraviolet Scandium Phosphite Optical Crystals

“…Ultraviolet (UV) nonlinear-optical (NLO) materials are essential components of all-solid-state UV lasers, which have extensive applications in optical devices, laser technology, and optical communication. − Superior UV NLO crystals should possess a large frequency doubling coefficient, a wide UV transmittance band, and suitable birefringence. Researchers have discovered numerous high-performance NLO crystals over the past few decades, such as β-BaB 2 O 4 (β-BBO), LiB 3 O 5 (LBO), KBe 2 BO 3 F 2 (KBBF), and Sr 2 Be 2 B 2 O 7 (SBBO). − However, there is a scarcity of UV NLO crystal materials that exhibit a substantial frequency doubling coefficient, a wide UV transmittance band, and suitable birefringence.…”