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)
2015
Source PublicationRSC ADVANCES
ISSN2046-2069
Volume5Issue:97Pages:79882-79887
Abstract

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
Indexed BySCI
Language英语
WOS IDWOS:000361834900076
Citation statistics
Cited Times:18[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.xjipc.cas.cn/handle/365002/4534
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 AuthorYang, ZH (Yang, Zhihua)
AffiliationXinjiang 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
Recommended Citation
GB/T 7714
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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