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Experimental and ab initio studies of two UV nonlinear optical materials
- Lu, Juanjuan, Shi, Guoqiang, Wu, Hongping, Wen, Ming, Hou, Dianwei, Yang, Zhihua, Zhang, Fangfang, Pan, Shilie
- RSC advances 2017 v.7 no.33 pp. 20259-20265
- X-ray diffraction, barium, cations, crystallization, crystals, lead, potassium dihydrogen phosphate, reflectance
- Two new acentric polyborates, Ba₃(OH)(B₉O₁₆)[B(OH)₃] and Ba₂.₁₆Pb₀.₈₄(OH)(B₉O₁₆)[B(OH)₃] have been synthesized hydrothermally and their structures have been determined by single-crystal X-ray diffraction. Both crystals are isostructural and crystallize in the trigonal space group P31c (no. 159). Their structures feature a three-dimensional (3D) B₉O₁₉ framework with 6-membered-ring tunnels, in which the Ba or Pb/Ba cations and [B(OH)₃] groups reside. Powder second-harmonic-generation (SHG) measurements reveal that Ba₃(OH)(B₉O₁₆)[B(OH)₃] and Ba₂.₁₆Pb₀.₈₄(OH)(B₉O₁₆)[B(OH)₃] are type-I phase-matchable, with SHG responses of 1.1× and 1.2× KH₂PO₄, respectively. UV-Vis-NIR diffuse reflectance analysis indicates that Ba₃(OH)(B₉O₁₆)[B(OH)₃] and Pb₀.₂₉Ba₂.₇₁(OH)(B₉O₁₆)[B(OH)₃] have band gaps of 5.11 and 4.65 eV, respectively. In addition, first-principles calculations were employed to elucidate the origin of the NLO properties and the relationship of structure–properties.