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[Sr(H2O)]{Sr[B(OH)3]}[B5O8(OH)]2: A Deep-Ultraviolet Second-Order Nonlinear Optical Strontium Borate Constructed by
Yuquan Feng1, Dongqin Bi1, Kecheng Liu1
1College of Chemistry and Pharmacy Engineering, Nanyang Normal University, Nanyang 473061, China.
None:
A new deep-ultraviolet (DUV) second-order nonlinear optical (NLO) strontium borate [Sr(H2O)]{Sr[B(OH)3]}[B5O8(OH)]2 (SBOH) (1) was successfully synthesized under hydrothermal conditions. 1 displays a fascinating 2D double-layer architecture which is consisted of the [Sr(H2O)]2+, {Sr[B(OH)3]}2+ cations and [B5O8(OH)]2- anions (FBU: 2□3Δ: <Δ2□>-<2Δ□>) containing π-conjugated/non-π-conjugated units. 1 was fully characterized by SCXRD/SEM/EDS/PXRD/IR/XPS tests, and its thermal stability, UV-vis-NIR diffuse reflectance spectrum, and second-order NLO performance were investigated in detail. The results showed that 1 possessed the wide transmission range (λcutoff = 195 nm), large band gap (Eg = 6.36 eV), and enhanced SHG effect (1.16 × KDP, 105-150 μm) that was 2.9 × K2Al2B2O7, 5.8 × LiNaB4O7, and 1.16 × CsLiB6O10. The calculations for dipole moments revealed that its SHG response stemmed from the synergistic action of the Bφ3 (φ = O/OH) (0.967-3.797 D), BO4 (1.435-5.592 D), SrO10 (5.521 D), and SrO11 (2.783 D) polyhedral units. In addition, theoretical calculations (calculated Eg: 6.097 eV, partial DOS/total DOS) were well performed. The PDOS/total DOS curves reflected that the top of the VB and the bottom of the CB were mainly occupied by the O 2p orbitals and the Sr 3d/B 2p orbitals, respectively. The studies indicated that 1 could serve as an enhanced DUV second-order NLO material.
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