The lone-pairs enhanced birefringence and SHG response: A DFT investigation on M2B5O9Cl (M = Sr, Ba, and Pb)
Jing, Q (Jing, Qun)1; Dong, XY (Dong, Xiaoyu)1; Chen, XL (Chen, Xinglong)1; Yang, ZH (Yang, Zhihua)1; Pan, SL (Pan, Shilie)1; Lei, C (Lei, Chen)1
2015
Source PublicationCHEMICAL PHYSICS
ISSN0301-0104
Volume453Issue:5Pages:42-46
Abstract

It is important to investigate the electronic structures and optical properties of the UV NLO compound containing lone-pairs electrons, aiming to make a subtle balance among relative large SHG response, big birefringence and deep bandgap. In this paper, the electronic structures and optical properties of M2B5O9Cl (M = Sr, Ba, and Pb) have been investigated using the DFT method. The results show that the enhanced birefringence and SHG response are found in Pb2B5O9Cl comparison with that of Sr2B5O9Cl and Ba2B5O9Cl. And the enhanced birefringence and SHG response in Pb2B5O9Cl originate from the covalent interaction between the oxygen and lead atoms.

KeywordBirefringence And Shg Response Dft Methods Lone-pairs Electrons
DOI10.1016/j.chemphys.2015.04.001
Indexed BySCI
WOS IDWOS:000354120700007
Citation statistics
Cited Times:19[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.xjipc.cas.cn/handle/365002/4895
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)
Affiliation1.Chinese Acad Sci, Xinjiang Tech Inst Phys & Chem, Xinjiang Key Lab Elect Informat Mat & Devices, Key Lab Funct Mat & Devices Special Environm, Urumqi 830011, Peoples R China
2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
3.Shihezi Univ, Sch Sci, Dept Phys, Shihezi 832000, Peoples R China
4.Xinjiang Inst Engn, Engn Dept Chem & Environm, Urumqi 830091, Peoples R China
Recommended Citation
GB/T 7714
Jing, Q ,Dong, XY ,Chen, XL ,et al. The lone-pairs enhanced birefringence and SHG response: A DFT investigation on M2B5O9Cl (M = Sr, Ba, and Pb)[J]. CHEMICAL PHYSICS,2015,453(5):42-46.
APA Jing, Q ,Dong, XY ,Chen, XL ,Yang, ZH ,Pan, SL ,&Lei, C .(2015).The lone-pairs enhanced birefringence and SHG response: A DFT investigation on M2B5O9Cl (M = Sr, Ba, and Pb).CHEMICAL PHYSICS,453(5),42-46.
MLA Jing, Q ,et al."The lone-pairs enhanced birefringence and SHG response: A DFT investigation on M2B5O9Cl (M = Sr, Ba, and Pb)".CHEMICAL PHYSICS 453.5(2015):42-46.
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