Experimental and ab initio studies of two UV nonlinear optical materials
Lu, JJ (Lu, Juanjuan); Shi, GQ (Shi, Guoqiang); Wu, HP (Wu, Hongping); Wen, M (Wen, Ming); Hou, DW (Hou, Dianwei); Yang, ZH (Yang, Zhihua); Zhang, FF (Zhang, Fangfang); Pan, SL (Pan, Shilie)
2017
Source PublicationRSC ADVANCES
ISSN2046-2069
Volume7Issue:33Pages:20259-20265
Abstract

Two new acentric polyborates, Ba-3(OH)(B9O16)[B(OH)(3)] and Ba2.16Pb0.84(OH)(B9O16)[B(OH) 3] have been synthesized hydrothermally and their structures have been determined by single-crystal X-ray diffraction. Both crystals are isostructural and crystallize in the trigonal space group P31c (no. 159). Their structures feature a three-dimensional (3D) B9O19 framework with 6-membered-ring tunnels, in which the Ba or Pb/Ba cations and [B(OH)(3)] groups reside. Powder second-harmonic-generation (SHG) measurements reveal that Ba-3(OH)(B9O16)[B(OH)(3)] and Ba2.16Pb0.84(OH)(B9O16)[B(OH)(3)] are type-I phase-matchable, with SHG responses of 1.1x and 1.2x KH2PO4, respectively. UV-Vis-NIR diffuse reflectance analysis indicates that Ba-3(OH)(B9O16)[B(OH)(3)] and Pb0.29Ba2.71(OH)(B9O16)[B(OH)(3)] have band gaps of 5.11 and 4.65 eV, respectively. In addition, first-principles calculations were employed to elucidate the origin of the NLO properties and the relationship of structure-properties.

DOI10.1039/c7ra02027a
Indexed BySCI
WOS IDWOS:000399244200025
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Document Type期刊论文
Identifierhttp://ir.xjipc.cas.cn/handle/365002/4800
Collection中国科学院特殊环境功能材料与器件重点试验室
材料物理与化学研究室
Corresponding AuthorZhang, FF (Zhang, Fangfang); Pan, SL (Pan, Shilie)
Affiliation1.Chinese Acad Sci, Xinjiang Tech Inst Phys & Chem, Xinjiang Key Lab Elect Informat Mat & Devices, Key Lab Funct Mat & Devices Special Environm CAS, 40-1 South Beijing Rd, Urumqi 830011, Peoples R China
2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
3.Harbin Inst Technol, Sch Chem & Chem Engn, Harbin 150001, Heilongjiang, Peoples R China
Recommended Citation
GB/T 7714
Lu, JJ ,Shi, GQ ,Wu, HP ,et al. Experimental and ab initio studies of two UV nonlinear optical materials[J]. RSC ADVANCES,2017,7(33):20259-20265.
APA Lu, JJ .,Shi, GQ .,Wu, HP .,Wen, M .,Hou, DW .,...&Pan, SL .(2017).Experimental and ab initio studies of two UV nonlinear optical materials.RSC ADVANCES,7(33),20259-20265.
MLA Lu, JJ ,et al."Experimental and ab initio studies of two UV nonlinear optical materials".RSC ADVANCES 7.33(2017):20259-20265.
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