Theoretical perspective of the lone pair activity influence on band gap and SHG response of lead borates
Li, DN (Li, Danni); Jing, Q (Jing, Qun); Lei, C (Lei, Chen); Pan, SL (Pan, Shilie); Zhang, BB (Zhang, Bingbing); Yang, ZH (Yang, Zhihua); Yang, ZH
2015
发表期刊RSC ADVANCES
卷号5期号:97页码:79882-79887
摘要Metal lone pairs play an important role in determining the SHG enhancement and bandgap red shift. In this work, the electronic structures and optical properties of a class of lead borates Pb2B5O9Cl, BaPb [B5O9(OH)]center dot H2O, and Ba2Pb(B3O6)(2) have been investigated to uncover the influence of the lead atom on the band gap and SHG response. It is found that BaPb[B5O9(OH)]center dot H2O and Ba2Pb(B3O6)(2) have little bandgap redshift due to their weak distortion and stereochemical activity. The intensity of the lead lone pair stereochemical activity plays an important role in determining the reduction of the band-gap.
DOI10.1039/c5ra13647d
收录类别SCI
WOS记录号WOS:000361834900076
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被引频次:17[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/365002/4534
专题中国科学院特殊环境功能材料与器件重点试验室
通讯作者Yang, ZH
作者单位Xinjiang Tech Inst Phys & Chem CAS, Key Lab Funct Mat & Devices Special Environm CAS, Xinjiang Key Lab Elect Informat Mat & Devices, Urumqi 830011, Peoples R China; Univ Chinese Acad Sci, Beijing 100049, Peoples R China
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Li, DN ,Jing, Q ,Lei, C ,et al. Theoretical perspective of the lone pair activity influence on band gap and SHG response of lead borates[J]. RSC ADVANCES,2015,5(97):79882-79887.
APA Li, DN .,Jing, Q .,Lei, C .,Pan, SL .,Zhang, BB .,...&Yang, ZH.(2015).Theoretical perspective of the lone pair activity influence on band gap and SHG response of lead borates.RSC ADVANCES,5(97),79882-79887.
MLA Li, DN ,et al."Theoretical perspective of the lone pair activity influence on band gap and SHG response of lead borates".RSC ADVANCES 5.97(2015):79882-79887.
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