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Poly(difluorophosphazene) as the First Deep‐Ultraviolet Nonlinear Optical Polymer: A First‐Principles Prediction
Author(s) -
Kang Lei,
Zhang Xinyuan,
Liang Fei,
Lin Zheshuai,
Huang Bing
Publication year - 2019
Publication title -
angewandte chemie
Language(s) - English
Resource type - Journals
eISSN - 1521-3757
pISSN - 0044-8249
DOI - 10.1002/ange.201905025
Subject(s) - polymer , birefringence , ultraviolet , cutoff , materials science , nonlinear optical , second harmonic generation , band gap , optoelectronics , nonlinear optics , nonlinear system , optics , molecular physics , chemistry , physics , laser , composite material , quantum mechanics
A novel concept to obtain the deep‐ultraviolet (DUV) nonlinear optical (NLO) materials is proposed based on the assembling of one‐dimensional (1D) polar motifs into quasi‐1D polymer patterns. Based on the first‐principles calculations, we have successfully discovered an excellent DUV NLO polymer, i.e., poly(difluorophosphazene), with the chemical formula of (PNF 2 ) n . Calculations reveal that PNF 2 has a larger band gap, a stronger second harmonic generation effect, a larger birefringence, and a shorter phase‐matching cutoff than KBe 2 BO 3 F 2 . These findings not only demonstrate that the PNF 2 is the first reported DUV NLO polymer, but also could open a new direction to discover novel DUV NLO materials in polymer systems.