带隙
八面体
化学
替代(逻辑)
二次谐波产生
晶体结构
相(物质)
过渡金属
Crystal(编程语言)
结晶学
光电子学
无机化学
催化作用
材料科学
光学
物理
有机化学
计算机科学
程序设计语言
激光器
作者
Fengguang You,Fei Liang,Qian Huang,Zhanggui Hu,Yicheng Wu,Zheshuai Lin
摘要
Wide bandgap and strong second-order generation (SHG) effect are two crucial but contradictory conditions for practical nonlinear optical (NLO) materials. Herein, a new NLO crystal Pb2GaF2(SeO3)2Cl (I) containing novel functional (GaO3F3)6– octahedra is designed and synthesized by a rational band engineering strategy with aliovalent substitution. Benefiting from the removal of transition metal cations and the introduction of bridged F anions, I exhibits the widest bandgap among all reported phase-matchable NLO selenites. Meanwhile, a strong SHG response more than 4.5 times of KH2PO4 (KDP) is maintained. The dominate role of the (GaO3F3)6– groups to the enlarged bandgap in I are elucidated by first-principles studies.
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