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An Unprecedented Planar π-conjugated [B2P5] Group with Ultra-large Birefringence and Nonlinearity: an ab-initio Study

Pifu Gong,   Shengzi Zhang,   Gaomin Song,   Xiaomeng Liu  and  Zheshuai Lin  

Abstract

Searching for new NLO-active (nonlinear optical active) units would greatly promote the developments of NLO materials. Herein, we theoretically investigate a newly reported [B2P5] group which is consisted of two corner-sharing [BP3] trigonal planar units. Attributed to the coplanar π-conjugated configutation and the unique connection modes, [B2P5] group can achieve both the largest birefringence (△n ~ 0.68) and nonlinearity (d15 ~ 57.14 pm/V) among all the planar NLO-active groups, and thus would inspire a new direction for new classes of NLO materials.

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Publication details

The article was received on 09 Sep 2019, accepted on 04 Dec 2019 and first published on 04 Dec 2019


Article type: Communication
DOI: 10.1039/C9CC07019B
Chem. Commun., 2019, Accepted Manuscript

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    An Unprecedented Planar π-conjugated [B2P5] Group with Ultra-large Birefringence and Nonlinearity: an ab-initio Study

    P. Gong, S. Zhang, G. Song, X. Liu and Z. Lin, Chem. Commun., 2019, Accepted Manuscript , DOI: 10.1039/C9CC07019B

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