Active performance of tetrahedral groups to SHG response: theoretical interpretations of Ge/Si-containing borate crystals
Li, Linping; Yang, Zhihua; Lei, Bing-Hua; Kong, Qingrong; Lee, Ming-Hsein; Zhang, Bingbing; Pan, Shilie; Zhang, Jun
2016
发表期刊Physical chemistry chemical physics : PCCP
ISSN1463-9076
卷号18期号:8页码:6077-84
文章类型期刊论文
摘要

As potential candidates for deep-UV nonlinear optical (NLO) crystals, borosilicates and borogermanates, which contain NLO-active groups such as B-O, Si-O and Ge-O, have fascinated many scientists. The crystal structures, electronic structures and optical properties of seven borates in different B/R (R = Si, Ge) ratios have been studied using DFT methods. Through the SHG-density, we find that besides the recognized contribution of the pi-conjugation configuration of BO3 to second harmonic generation (SHG), the tetrahedra have a non-negligible influence. This is because the non-bonding p orbitals of the bridging oxygen in the tetrahedra are observably closer to the Fermi level than those in BO3, which is observed in the PDOS of Rb4Ge3B6O17 and RbGeB3O7. This conclusion would be very meaningful in the understanding of the relationship between the crystal structure and nonlinear optical properties.

DOI10.1039/c5cp07313h
收录类别SCI
WOS记录号WOS:000371953000043
引用统计
被引频次:1[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/365002/4348
专题新疆维吾尔自治区电子信息材料与器件重点实验室
材料物理与化学研究室
作者单位Xinjiang Univ, Sch Phys Sci & Technol, Urumqi 830046, Peoples R China;Xinjiang Technical Institute of Physics & Chemistry, Chinese Academy of Sciences; Tamkang Univ, Dept Phys, Taipei 25137, Taiwan
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Li, Linping,Yang, Zhihua,Lei, Bing-Hua,et al. Active performance of tetrahedral groups to SHG response: theoretical interpretations of Ge/Si-containing borate crystals[J]. Physical chemistry chemical physics : PCCP,2016,18(8):6077-84.
APA Li, Linping.,Yang, Zhihua.,Lei, Bing-Hua.,Kong, Qingrong.,Lee, Ming-Hsein.,...&Zhang, Jun.(2016).Active performance of tetrahedral groups to SHG response: theoretical interpretations of Ge/Si-containing borate crystals.Physical chemistry chemical physics : PCCP,18(8),6077-84.
MLA Li, Linping,et al."Active performance of tetrahedral groups to SHG response: theoretical interpretations of Ge/Si-containing borate crystals".Physical chemistry chemical physics : PCCP 18.8(2016):6077-84.
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