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, NaBa₄(GaB₄O₉)₂X₃ (X = Cl, Br), were synthesized by high temperature solution method. The title compounds crystallize in the same space group P4₂nm. Their structures feature a 3D [GaB₄O₉]_∞ framework composed of GaO₄ tetrahedra and B₄O₉ groups. NaBa₄(GaB₄O₉)₂X₃ (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 KH₂PO₄ (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 GaO₄ tetrahedron play major roles in SHG response.