NaBa4(GaB4O9)2X3 (X = Cl, Br) with NLO-Active GaO4 Tetrahedral Unit: Experimental and ab Initio Studies

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• 作者：Ming Wen ; Xin Su ; Hongping Wu ; Juanjuan Lu ; Zhihua Yang ; Shilie Pan
• 刊名：Journal of Physical Chemistry C
• 出版年：2016
• 出版时间：March 24, 2016
• 年：2016
• 卷：120
• 期：11
• 页码：6190-6197
• 全文大小：531K
• ISSN：1932-7455

文摘

Two gallium borates, NaBa<sub>4sub>(GaB<sub>4sub>O<sub>9sub>)<sub>2sub>X<sub>3sub> (X = Cl, Br), were synthesized by high temperature solution method. The title compounds crystallize in the same space group P4<sub>2sub>nm. Their structures feature a 3D [GaB<sub>4sub>O<sub>9sub>]<sub>∞sub> framework composed of GaO<sub>4sub> tetrahedra and B<sub>4sub>O<sub>9sub> groups. NaBa<sub>4sub>(GaB<sub>4sub>O<sub>9sub>)<sub>2sub>X<sub>3sub> (X = Cl, Br) compounds show the largest second harmonic generation responses among alkali metal and alkaline-earth metal gallium borates that are 1.5 and 1.1 times that of KH<sub>2sub>PO<sub>4sub> (KDP), respectively, and are type I phase-matchable. Combined electronic structure and SHG density calculations as well as local dipole moment analysis have revealed that B–O groups and GaO<sub>4sub> tetrahedron play major roles in SHG response.