Theoretical perspective of the lone pair activity influence on band gap and SHG response of lead borates
文献类型：期刊论文
| 作者 | Li, DN (Li, Danni); Jing, Q (Jing, Qun); Lei, C (Lei, Chen); Pan, SL (Pan, Shilie) ; Zhang, BB (Zhang, Bingbing); Yang, ZH (Yang, Zhihua)
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| 刊名 | RSC ADVANCES
 |
| 出版日期 | 2015 |
| 卷号 | 5期号:97页码:79882-79887 |
| 通讯作者 | Yang, ZH |
| 英文摘要 | 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. |
| 收录类别 | SCI |
| WOS记录号 | WOS:000361834900076 |
| 源URL | [http://ir.xjipc.cas.cn/handle/365002/4534]  |
| 专题 | 新疆理化技术研究所_中国科学院特殊环境功能材料与器件重点试验室 新疆理化技术研究所_材料物理与化学研究室 |
| 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 |
| 推荐引用方式 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. |
入库方式： OAI收割
来源：新疆理化技术研究所
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