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JOURNAL OF SYNTHETIC CRYSTALS ›› 2021, Vol. 50 ›› Issue (3): 454-460.

• Research Articles • Previous Articles     Next Articles

Theoretical Calculation of Optical Properties of Zn2(OH)PO4 and Its Experimental Verification

LUO Nannan1, CAO Guowei1,2, QIE Yuanyuan1, ZHANG Ran1, WANG Chunxiao1, GONG Pifu3, LI Zhihua1, LIN Zheshuai3   

  1. 1. College of Chemistry, Chemical Engineering and Materials Science, Collaborative Innovation Center of Functionalized Probe for Chemical Imaging in Universities of Shandong, Key Laboratory of Molecular and Nano Probes, Ministry of Education, Shandong Normal University, Jinan 250014, China;
    2. ASTRO-Century Education and Thchnology Co., Ltd., Zibo 255039, China;
    3. Beijing Center for Crystal Research and Development, Technical Institute of Physics and Chemistry,Chinese Academy of Sciences, Beijing 100190, China
  • Received:2020-11-24 Online:2021-03-15 Published:2021-04-15
  • Contact: LI Zhihua, doctor, professor. E-mail: lizhihua2006@126.com
  • About author:LUO Nannan(1993—), female, from Shandong Province, postgraduate. E-mail: 2692535394@qq.com
  • Supported by:
    Shandong Natural Science Foundation of China (ZR2018MB006)

Abstract: The crystalline structure of Zn2(OH)PO4 (ZPOH) belongs to orthorhombic unit cell structure, space group of P21212, which has no center of symmetry. Based on the plane-wave pseudopotential ab initio method, the electronic structure, linear refractive indices and second harmonic generation (SHG) coefficients of Zn2(OH)PO4 were calculated and the Sellmeier equations were also fitted. To verify the calculated values, ZPOH was synthesized using hydrothermal method, and the measured SHG effect is in accordance with the theoretical calculation. The ultraviolet (UV) cut-off edge and thermal stability of ZPOH were also reported for the first time.

Key words: Zn2(OH)PO4, hydrothermal method, SHG effect, plane-wave pseudopotential, ultraviolet (UV) cut-off edge, linear refractive index, thermal stability

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