LiGaP2O7: A Potential UV Nonlinear-Optical Crystal
LiGaP2O7: A Potential UV Nonlinear-Optical Crystal
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LiGaP2O7：一种潜在的紫外非线性光学晶体
DOI：
10.1021/acs.inorgchem.9b00970
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发表时间：
2019
影响因子：
4.6
通讯作者：
Wu Yicheng
中科院分区：
文献类型：
--
作者：
Li Yunfei;Liang Fei;Song Huimin;Liu Wang;Lin Zheshuai;Zhang Guochun;Wu Yicheng
通过合理的等价取代能带调控工程策略，设计并合成了一种新型非中心对称焦磷酸盐LiGaP2O7。标题化合物结晶为单斜空间群P21(No.4)，晶格参数a= 4.7593(10) Å，b= 7.9586(16) Å，c= 6.8940(14) Å，Z= 2，为LiMP2O7(M = Fe, Cr)的同晶化合物。与LiMP2O7相比，LiGaP2O7由于没有d-d电子跃迁而表现出4.56 eV的宽带隙。同时，LiGaP2O7 保持了良好的相位匹配能力和适度的二次谐波（SHG）响应。为了深入了解 Ga-O 基团在带隙和 SHG 效应源中的作用，还进行了能带结构和非线性光学性能的第一性原理计算。
A new noncentrosymmetric pyrophosphate, LiGaP2O7, is designed and synthesized by a reasonable energy-band regulation engineering strategy with isovalent substitution. The title compound crystallizes in the monoclinic space groupP21(No. 4) with lattice parametersa= 4.7593(10) Å,b= 7.9586(16) Å,c= 6.8940(14) Å, andZ= 2, which is the isomorphic compound of LiMP2O7(M = Fe, Cr). Compared with LiMP2O7, LiGaP2O7exhibits a wide band gap of 4.56 eV due to no d–d electronic transitions. Meanwhile, good phase-matching ability and a moderate second-harmonic-generation (SHG) response in LiGaP2O7are maintained. First-principles calculations of the band structure and nonlinear-optical performance were also performed in order to gain insight into the role of the Ga–O groups in the band gap and SHG effect source.