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

Abstract

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

CLC Number:

O734

LUO Nannan, CAO Guowei, QIE Yuanyuan, ZHANG Ran, WANG Chunxiao, GONG Pifu, LI Zhihua, LIN Zheshuai. Theoretical Calculation of Optical Properties of Zn₂(OH)PO₄ and Its Experimental Verification[J]. JOURNAL OF SYNTHETIC CRYSTALS, 2021, 50(3): 454-460.

References

[1] LUO M, LIN C S, LIN D H, et al.Rational design of the metal-free KBe₂BO₃F₂·(KBBF) family member C(NH₂)₃SO₃F with ultraviolet optical nonlinearity[J]. Angewandte Chemie, 2020, 132(37): 16112-16115.
[2] MUTAILIPU M, PAN S L.Emergent deep-ultraviolet nonlinear optical candidates[J]. Angewandte Chemie International Edition, 2020, 59(46): 20302-20317.
[3] ZHANG B B, SHI G Q, YANG Z H, et al.Fluorooxoborates: beryllium-free deep-ultraviolet nonlinear optical materials without layered growth[J]. Angewandte Chemie International Edition, 2017, 56(14): 3916-3919.
[4] GUO S, KANG L, LIU L J, et al.Deep-ultraviolet nonlinear optical crystal NaBe₂BO₃F₂-structure, growth and optical properties[J]. Journal of Crystal Growth, 2019, 518: 45-50.
[5] LI Z H, WU Y C, FU P Z, et al.Crystal growth of Na₅B₂P₃O₁₃[J]. Chemistry Letters, 2002, 31(6): 560-561.
[6] HU Z G, YOSHIMURA M, MURAMATSU K, et al.A new nonlinear optical crystal-BaAlBO₃F₂(BABF)[J]. Japanese Journal of Applied Physics, 2002, 41(Part 2, No. 10B): L1131-L1133.
[7] LAUDISE R A, CAVA R J, CAPORASO A J.Phase relations, solubility and growth of potassium titanyl phosphate, KTP[J]. Journal of Crystal Growth, 1986, 74(2): 275-280.
[8] GUO S, JIANG X X, LIU L J, et al.BaBe₂BO₃F₃: a KBBF-type deep-ultraviolet nonlinear optical material with reinforced [Be₂BO₃F₂]∞ layers and short phase-matching wavelength[J]. Chemistry of Materials, 2016, 28(24): 8871-8875.
[9] ZHAO S G, GONG P F, LUO S Y, et al.Beryllium-free Rb₃Al₃B₃O₁₀F with reinforced interlayer bonding as a deep-ultraviolet nonlinear optical crystal[J]. Journal of the American Chemical Society, 2015, 137(6): 2207-2210.
[10] HUANG H W, CHEN C T, WANG X Y, et al.Ultraviolet nonlinear optical crystal: CsBe₂Bo₃F₂[J]. Journal of the Optical Society of America B, 2011, 28(9): 2186.
[11] LIEBERTZ J, STÄHR S. Zur tieftemperaturphase von BaB₂O₄[J]. Zeitschrift Für Kristallographie, 1983, 165(1/2/3/4): 91-93.
[12] CHEN C T, WU B C, JIANG A D, et al.A new-type ultraviolet shg CRYSTAL-β-BaB₂O₄[J]. Science in China,Ser B, 1985, 28(3): 235-243.
[13] LI J, MA Z J, HE C, et al.An effective strategy to achieve deeper coherent light for LiB₃O₅[J]. Journal of Materials Chemistry C, 2016, 4: 1926-1934.
[14] ZHAO S Q, HUANG C E, ZHANG H W.Crystal growth and properties of lithium triborate[J]. Journal of Crystal Growth, 1990, 99(1/2/3/4): 805-810.
[15] MARKGRAF S A, FURUKAWA Y, SATO M.Top-seeded solution growth of LiB₃O₅[J]. Journal of Crystal Growth, 1994, 140(3/4): 343-348.
[16] WANG X L, LIU L J, XU B, et al.Deep-UV absorption study of nonlinear optical crystal KBe₂BO₃F₂[J]. Optical Materials, 2014, 36(12): 1991-1994.
[17] KANG LEI, LIN Z S, LIU F, et al.Removal of a-site alkaline earth metal cations in KBe₂BO₃F₂-type layered structures to enhance the deep-ultraviolet nonlinear optical capacity[J]. Inorganic Chemisity, 2018, 57: 11146-11156.
[18] ZHAO S, GONG P, BAI L, et al.Beryllium-free Li₄Sr(BO₃)₂ for deep-ultraviolet nonlinear optical applications[J]. Nature Communications, 2014, 5: 4019.
[19] SHI G Q, WANG Y, ZHANG F F, et al.Finding the next deep-ultraviolet nonlinear optical material: NH₄B₄O₆F[J]. Journal of the American Chemical Society, 2017, 139(31): 10645-10648.
[20] ZHANG B B, SHI G Q, YANG Z H, et al.Fluorooxoborates: beryllium-free deep-ultraviolet nonlinear optical materials without layered growth[J]. Angewandte Chemie International Edition, 2017, 56(14): 3916-3919.
[21] WANG Y, ZHANG B B, PAN S L, et al.Cation-tuned synthesis of fluorooxoborates: approaching the optimal deep-ultraviolet nonlinear optical materials[J]. Angewandte Chemie International Edition, 2018, 130: 2172-2176.
[22] MUTAILIPU M, ZHANG M, ZHANG B B, et al.SrB₅O₇F₃: the first asymmetric alkaline-earth fluorooxoborate with unprecedented [B₅O₉F₃]⁶- functionalized chromophore[J]. Angewandte Chemie International Edition, 2018, 57: 6095.
[23] LUO M, FEI L, SONG Y X, et al.Correction to “M₂B₁₀O₁₄F₆ (M=Ca,Sr): two noncentrosymmetric alkaline earth fluorooxoborates as promising next-generation deep-ultraviolet nonlinear optical materials”[J]. Journal of the American Chemical Society, 2018, 140(20): 6509.
[24] CHEN C T, LIU G Z.Recent advances in nonlinear optical and electro-optical materials[J]. Annual Review of Materials Science, 1986, 16(1): 203-243.
[25] CHEN C T, YE N, LIN J, et al.Computer-assisted design for nonlinear optical crystals[C]//Proc SPIE 3556, Electro-Optic and Second Harmonic Generation Materials, Devices, and Applications II, 1998, 3556: 14-20.
[26] CASTEP3.5 Program developed by Molecular Simulation Inc. [CP]. (1997).
[27] KOHN W, SHAM L J.Self-consistent equations including exchange and correlation effects[J]. Physical Review, 1965, 140(4A): a1133.
[28] PERDEW J P, WANG Y.Accurate and simple analytic representation of the electron-gas correlation energy[J]. Physical Review B, Condensed Matter, 1992, 45(23): 13244-13249.
[29] LIN J, LEE M H, LIU Z P, et al.Mechanism for linear and nonlinear optical effects in β-BaB₂O₄crystals[J]. Physical Review B, 1999, 60(19): 13380.
[30] LIN Z S, WANG Z Z, CHEN C T, et al.Mechanism for linear and nonlinear optical effects in KBe₂BO₃F₂ (KBBF) crystal[J]. Chemical Physics Letters, 2003, 367(5/6): 523-527.
[31] LI L, WANG Y, LEI B H, et al.LiRb₂PO₄: a new deep-ultraviolet nonlinear optical phosphate with a large SHG response[J]. Journal of Materials Chemistry C, 2017, 5(2): 269-274.
[32] KALIM SHAIKH, LAD A B AND PAWAR B H. Growth and properties of ADP single crystal[J]. Advances in Applied Science Research, 2015, 6(4): 61-64.
[33] KAWAHARA A, MORITANI H, YAMAKAWA J.Crystal structure of synthetic zinc monophosphate Zn₂(OH)PO₄: a polymorph of tarbuttite[J]. Mineralogical Journal, 1994, 17(3): 132-139.
[34] CLARK S J, SEGALL M D, PICKARD C J, et al.First principles methods using CASTEP[J]. Zeitschrift Für Kristallographie-Crystalline Materials, 2005, 220(5/6): 567-570. DOI:10.1524/zkri.220.5.567.65075.
[35] LIN J S, QTEISH A, PAYNE M C, et al.Optimized and transferable nonlocal separableab initiopseudopotentials[J]. Physical Review B, 1993, 47(8): 4174.
[36] MONKHORST H J, PACK J D.Special points for Brillouin-zone integrations[J]. Physical Review B, 1976, 13(12): 5188.
[37] GODBY R W, SCHLÜTER M, SHAM L J. Self-energy operators and exchange-correlation potentials in semiconductors[J]. Physical Review B, Condensed Matter, 1988, 37(17): 10159-10175.
[38] WANG C S, KLEIN B M.First-principles electronic structure of Si, Ge, GaP, GaAs, ZnS, and ZnSe. II. Optical properties[J]. Physical Review B, 1981, 24(6): 3417.
[39] LEE M H, YANG C H, JAN J H.Band-resolved analysis of nonlinear optical properties of crystalline and molecular materials[J]. Physical Review B, 2004, 70(23): 235110.
[40] CHEN C T, LI R K, WU Y C, et al.Nonlinear optical borate crystals, principles and applications[J]. Discrete Mathematics, 2012, 26(2): 43-50.
[41] KURTZ S K, PERRY T T.A powder technique for the evaluation of nonlinear optical materials[J]. Journal of Applied Physics, 1968, 39(8): 3798-3813.

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

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