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铷钛磷酸盐单晶的生长、结构与光学表征

Growth, Structure and Optical Characterization of RbTiPO Single Crystal.

作者信息

Zhao Jianfu, Zhu Pengfei, Wang Zhenyan, Ai Li, Duan Xiulan, Yu Fapeng

机构信息

State Key Laboratory of Crystal Materials, Institute of Crystal Materials, Shandong University, Jinan 250100, China.

出版信息

Materials (Basel). 2022 Aug 3;15(15):5346. doi: 10.3390/ma15155346.

DOI:10.3390/ma15155346
PMID:35955280
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC9369685/
Abstract

Phosphate crystals attract much attention on account of their rich crystal structures and excellent physical and chemical properties. Herein, RbTiPO single crystals were grown by the high temperature solution method using RbCO and NHHPO as the fluxes. This crystal, with non-centrosymmetric Pca2 space group, presents a three-dimensional framework structure composed of [TiO] octahedron, [PO] tetrahedra, and [PO] dimers. The electronic structure was measured via X-ray photoelectron spectroscopy. The measurements found that RbTiPO has stronger Ti-O ionic bonding properties and weaker P-O covalent bonding properties compared to RbTiOPO. Optical measurements indicated that RbTiPO has a 3.54 eV band gap and a wide transmission range (0.33-4.5 μm). Theoretical calculations showed that RbTiPO crystals have a moderate birefringence of 0.079 at 1064 nm. In addition, the relationship of the structure-property was studied using first-principles method. The results demonstrated that TiO octahedron played a significant role for the optical properties.

摘要

磷酸晶体因其丰富的晶体结构和优异的物理化学性质而备受关注。在此，以RbCO和NHHPO为助熔剂，采用高温溶液法生长了RbTiPO单晶。该晶体具有非中心对称的Pca2空间群，呈现出由[TiO]八面体、[PO]四面体和[PO]二聚体组成的三维骨架结构。通过X射线光电子能谱测量了其电子结构。测量发现，与RbTiOPO相比，RbTiPO具有更强的Ti-O离子键性质和较弱的P-O共价键性质。光学测量表明，RbTiPO的带隙为3.54 eV，透射范围宽（0.33 - 4.5μm）。理论计算表明，RbTiPO晶体在1064 nm处的双折射适中，为0.079。此外，采用第一性原理方法研究了结构-性能关系。结果表明，TiO八面体对光学性质起重要作用。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a17e/9369685/db9036f0e449/materials-15-05346-g008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a17e/9369685/a39dd7085c3f/materials-15-05346-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a17e/9369685/ef64ac1e7f3b/materials-15-05346-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a17e/9369685/633cb04d147f/materials-15-05346-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a17e/9369685/4dbb6b613069/materials-15-05346-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a17e/9369685/d009293bed5c/materials-15-05346-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a17e/9369685/6d4b10787a6d/materials-15-05346-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a17e/9369685/c0ac715adc98/materials-15-05346-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a17e/9369685/db9036f0e449/materials-15-05346-g008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a17e/9369685/a39dd7085c3f/materials-15-05346-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a17e/9369685/ef64ac1e7f3b/materials-15-05346-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a17e/9369685/633cb04d147f/materials-15-05346-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a17e/9369685/4dbb6b613069/materials-15-05346-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a17e/9369685/d009293bed5c/materials-15-05346-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a17e/9369685/6d4b10787a6d/materials-15-05346-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a17e/9369685/c0ac715adc98/materials-15-05346-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a17e/9369685/db9036f0e449/materials-15-05346-g008.jpg

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