In situ hydrothermal synthesis of polar second-order nonlinear optical selenate Na5(SeO4)(HSeO4)3(H2O)2

Chao Wu; Xingxing Jiang; Lin Lin; Tianhui Wu; Zheshuai Lin; Zhipeng Huang; Mark G. Humphrey; Chi Zhang

doi:10.1039/d1qi00373a

In situ hydrothermal synthesis of polar second-order nonlinear optical selenate Na₅(SeO₄)(HSeO₄)₃(H₂O)₂

Chao Wu, Xingxing Jiang, Lin Lin, Tianhui Wu, Zheshuai Lin, Zhipeng Huang, Mark G. Humphrey, Chi Zhang^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

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Abstract

The first alkali-metal selenate nonlinear optical (NLO) crystal, Na5(SeO4)(HSeO4)3(H2O)2, has been obtained by in situ hydrothermal synthesis. It crystallizes in the polar and noncentrosymmetric (NCS) space group Cc (no. 9). The structure of Na5(SeO4)(HSeO4)3(H2O)2 can be described as isolated [SeO4]/[HSeO4] tetrahedra connected by H-bonding interactions and Na-O bonds, forming a three-dimensional framework. Powder second-harmonic generation (SHG) measurements show that Na5(SeO4)(HSeO4)3(H2O)2 is phase-matching with a moderate SHG response of ca. 1.6 times that of benchmark KH2PO4. The UV-Vis-NIR spectrum shows that the title compound is a wide-band semiconductor with an optical band gap of 3.57 eV. The birefringence of Na5(SeO4)(HSeO4)3(H2O)2 was calculated to be 0.037 at 1064 nm. First-principles studies show that the [SeO4]/[HSeO4] tetrahedra are the main contributors to its NLO properties. This study indicates that pure selenate is a promising material system to afford NCS structures with SHG responses.

Original language	English
Pages (from-to)	3141-3148
Number of pages	8
Journal	Inorganic Chemistry Frontiers
Volume	8
Issue number	12
DOIs	https://doi.org/10.1039/d1qi00373a
Publication status	Published - 21 Jun 2021

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title = "In situ hydrothermal synthesis of polar second-order nonlinear optical selenate Na5(SeO4)(HSeO4)3(H2O)2",

abstract = "The first alkali-metal selenate nonlinear optical (NLO) crystal, Na5(SeO4)(HSeO4)3(H2O)2, has been obtained by in situ hydrothermal synthesis. It crystallizes in the polar and noncentrosymmetric (NCS) space group Cc (no. 9). The structure of Na5(SeO4)(HSeO4)3(H2O)2 can be described as isolated [SeO4]/[HSeO4] tetrahedra connected by H-bonding interactions and Na-O bonds, forming a three-dimensional framework. Powder second-harmonic generation (SHG) measurements show that Na5(SeO4)(HSeO4)3(H2O)2 is phase-matching with a moderate SHG response of ca. 1.6 times that of benchmark KH2PO4. The UV-Vis-NIR spectrum shows that the title compound is a wide-band semiconductor with an optical band gap of 3.57 eV. The birefringence of Na5(SeO4)(HSeO4)3(H2O)2 was calculated to be 0.037 at 1064 nm. First-principles studies show that the [SeO4]/[HSeO4] tetrahedra are the main contributors to its NLO properties. This study indicates that pure selenate is a promising material system to afford NCS structures with SHG responses.",

author = "Chao Wu and Xingxing Jiang and Lin Lin and Tianhui Wu and Zheshuai Lin and Zhipeng Huang and Humphrey, {Mark G.} and Chi Zhang",

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T1 - In situ hydrothermal synthesis of polar second-order nonlinear optical selenate Na5(SeO4)(HSeO4)3(H2O)2

AU - Wu, Chao

AU - Jiang, Xingxing

AU - Lin, Lin

AU - Wu, Tianhui

AU - Lin, Zheshuai

AU - Huang, Zhipeng

AU - Humphrey, Mark G.

AU - Zhang, Chi

PY - 2021/6/21

Y1 - 2021/6/21

N2 - The first alkali-metal selenate nonlinear optical (NLO) crystal, Na5(SeO4)(HSeO4)3(H2O)2, has been obtained by in situ hydrothermal synthesis. It crystallizes in the polar and noncentrosymmetric (NCS) space group Cc (no. 9). The structure of Na5(SeO4)(HSeO4)3(H2O)2 can be described as isolated [SeO4]/[HSeO4] tetrahedra connected by H-bonding interactions and Na-O bonds, forming a three-dimensional framework. Powder second-harmonic generation (SHG) measurements show that Na5(SeO4)(HSeO4)3(H2O)2 is phase-matching with a moderate SHG response of ca. 1.6 times that of benchmark KH2PO4. The UV-Vis-NIR spectrum shows that the title compound is a wide-band semiconductor with an optical band gap of 3.57 eV. The birefringence of Na5(SeO4)(HSeO4)3(H2O)2 was calculated to be 0.037 at 1064 nm. First-principles studies show that the [SeO4]/[HSeO4] tetrahedra are the main contributors to its NLO properties. This study indicates that pure selenate is a promising material system to afford NCS structures with SHG responses.

AB - The first alkali-metal selenate nonlinear optical (NLO) crystal, Na5(SeO4)(HSeO4)3(H2O)2, has been obtained by in situ hydrothermal synthesis. It crystallizes in the polar and noncentrosymmetric (NCS) space group Cc (no. 9). The structure of Na5(SeO4)(HSeO4)3(H2O)2 can be described as isolated [SeO4]/[HSeO4] tetrahedra connected by H-bonding interactions and Na-O bonds, forming a three-dimensional framework. Powder second-harmonic generation (SHG) measurements show that Na5(SeO4)(HSeO4)3(H2O)2 is phase-matching with a moderate SHG response of ca. 1.6 times that of benchmark KH2PO4. The UV-Vis-NIR spectrum shows that the title compound is a wide-band semiconductor with an optical band gap of 3.57 eV. The birefringence of Na5(SeO4)(HSeO4)3(H2O)2 was calculated to be 0.037 at 1064 nm. First-principles studies show that the [SeO4]/[HSeO4] tetrahedra are the main contributors to its NLO properties. This study indicates that pure selenate is a promising material system to afford NCS structures with SHG responses.

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In situ hydrothermal synthesis of polar second-order nonlinear optical selenate Na₅(SeO₄)(HSeO₄)₃(H₂O)₂

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