LiGaP2O7: A Potential UV Nonlinear-Optical Crystal

Yunfei Li; Fei Liang; Huimin Song; Wang Liu; Zheshuai Lin; Guochun Zhang; Yicheng Wu

doi:10.1021/acs.inorgchem.9b00970

LiGaP₂O₇: A Potential UV Nonlinear-Optical Crystal

Inorg Chem. 2019 May 20;58(10):6597-6600. doi: 10.1021/acs.inorgchem.9b00970. Epub 2019 May 10.

Authors

Yunfei Li^{1

2

3}, Fei Liang^{1

3}, Huimin Song^{1

2

3}, Wang Liu^{1

2

3}, Zheshuai Lin¹, Guochun Zhang^{1

2}, Yicheng Wu⁴

Affiliations

¹ Center for Crystal Research and Development, Key Laboratory Functional Crystals and Laser Technology of Chinese Academy of Sciences , Technical Institute of Physics and Chemistry, Chinese Academy of Sciences , Beijing 100190 , P. R. China.
² Center of Materials Science and Optoelectronics Engineering , University of Chinese Academy of Sciences , Beijing 100049 , P. R. China.
³ University of Chinese Academy of Sciences , Beijing 100049 , P. R. China.
⁴ Institute of Functional Crystal Materials , Tianjin University of Technology , Tianjin 300384 , P. R. China.

PMID: 31074273
DOI: 10.1021/acs.inorgchem.9b00970

Abstract

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 group P2₁ (No. 4) with lattice parameters a = 4.7593(10) Å, b = 7.9586(16) Å, c = 6.8940(14) Å, and Z = 2, which is the isomorphic compound of LiMP₂O₇ (M = Fe, Cr). Compared with LiMP₂O₇, LiGaP₂O₇ exhibits 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 LiGaP₂O₇ are 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.