Issue 97, 2015
From the journal:

RSC Advances

Theoretical perspective of the lone pair activity influence on band gap and SHG response of lead borates†

Danni Li,ab   Qun Jing,a   Chen Lei,ab   Shilie Pan,a   Bingbing Zhangab  and  Zhihua Yang*a  

* Corresponding authors

a Key Laboratory of Functional Materials and Devices for Special Environments of CAS, Xinjiang Technical Institute of Physics & Chemistry of CAS, Xinjiang Key Laboratory of Electronic Information Materials and Devices, 40-1 South Beijing Road, Urumqi 830011, China
E-mail: zhyang@ms.xjb.ac.cn
Fax: +86-991-3835096
Tel: +86-991-3816801

b University of Chinese Academy of Sciences, Beijing 100049, China

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)]·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)]·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.

Graphical abstract: Theoretical perspective of the lone pair activity influence on band gap and SHG response of lead borates

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Article information

DOI
https://doi.org/10.1039/C5RA13647D
Article type
Paper
Submitted
12 Jul 2015
Accepted
11 Sep 2015
First published
11 Sep 2015

RSC Adv., 2015,5, 79882-79887

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Theoretical perspective of the lone pair activity influence on band gap and SHG response of lead borates

D. Li, Q. Jing, C. Lei, S. Pan, B. Zhang and Z. Yang, RSC Adv., 2015, 5, 79882 DOI: 10.1039/C5RA13647D

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