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Issue 97, 2015
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Theoretical perspective of the lone pair activity influence on band gap and SHG response of lead borates

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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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Publication details

The article was received on 12 Jul 2015, accepted on 11 Sep 2015 and first published on 11 Sep 2015


Article type: Paper
DOI: 10.1039/C5RA13647D
Citation: 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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