Synthesis, Characterization, and Theoretical Studies of (Pb4O)Pb2B6O14: A New Lead(II) Borate with Isolated Oxygen-Centered Pb4O Tetrahedra and Large Second Harmonic Generation Response
Zhang, FF (Zhang, Fangfang); Zhang, FY (Zhang, Fangyuan); Lei, BH (Lei, Bing-Hua); Yang, ZH (Yang, Zhihua); Pan, SL (Pan, Shilie)
2016
发表期刊JOURNAL OF PHYSICAL CHEMISTRY C
ISSN1932-7447
卷号120期号:23页码:12757-12764
摘要

A new lead(II) borate, (Pb4O)Pb2B6O14, has been synthesized by low-temperature hydrothermal method. It crystallizes in the noncentrosymmetric polar space group P1 and structurally features a three-dimensional framework composed of paralleled spiral B6O14 chains connected by the Pb cations and isolated oxygen-Centered Pb4O tetrahedra. It exhibits a phase-matching powder second harmonic generation (SHG) effect of about 3.5 times that of KH2PO4 (KDP) at the 1064 nm fundamental wavelength. It also has optical band gap of 3.3 eV and high thermal stability up to 480 degrees C, which make it a promising candidate for nonlinear optical (NLO). material. In addition, electronic structure and NLO property are studied by the first-principles Method, and the calculated NLO coefficients are consistent with the experimental observations. The important contributions of Pb4O tetrahedra and the borate groups to the SHG response have been identified by the SHG-density method.

DOI10.1021/acs.jpcc.6b03862
收录类别SCI
WOS记录号WOS:000378196200046
引用统计
被引频次:12[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.xjipc.cas.cn/handle/365002/4655
专题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
通讯作者Yang, ZH (Yang, Zhihua); Pan, SL (Pan, Shilie)
作者单位1.Chinese Acad Sci, Xinjiang Tech Inst Phys & Chem, Key Lab Funct Mat & Devices Special Environm, Xinjiang Key Lab Elect Informat Mat & Devices, 40-1 South Beijing Rd, Urumqi 830011, Peoples R China
2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
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Zhang, FF ,Zhang, FY ,Lei, BH ,et al. Synthesis, Characterization, and Theoretical Studies of (Pb4O)Pb2B6O14: A New Lead(II) Borate with Isolated Oxygen-Centered Pb4O Tetrahedra and Large Second Harmonic Generation Response[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2016,120(23):12757-12764.
APA Zhang, FF ,Zhang, FY ,Lei, BH ,Yang, ZH ,&Pan, SL .(2016).Synthesis, Characterization, and Theoretical Studies of (Pb4O)Pb2B6O14: A New Lead(II) Borate with Isolated Oxygen-Centered Pb4O Tetrahedra and Large Second Harmonic Generation Response.JOURNAL OF PHYSICAL CHEMISTRY C,120(23),12757-12764.
MLA Zhang, FF ,et al."Synthesis, Characterization, and Theoretical Studies of (Pb4O)Pb2B6O14: A New Lead(II) Borate with Isolated Oxygen-Centered Pb4O Tetrahedra and Large Second Harmonic Generation Response".JOURNAL OF PHYSICAL CHEMISTRY C 120.23(2016):12757-12764.
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