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05-11-2022 | Original Research Article

Efficient NLO Materials Based on Poly(ortho-anisidine) and Polyaniline: A Quantum Chemical Study

Authors: Abdelbassat Kenane, Djebar Hadji, Kadda Argoub, Ahmed Yahiaoui, Aicha Hachemaoui, Khaled Toubal, Ali Mustapha Benkouider, Oana Rasoga, Anca Stanculescu, Aurelian–Catalin Galca

Published in: Journal of Electronic Materials | Issue 1/2023

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Abstract

In this paper, we theoretically investigate the linear and nonlinear optical activity of polymers based on poly(ortho-anisidine) and polyaniline using density functional theory. The PBE0 exchange correlation functional is used to predict their dipole moment, mean polarizability, polarizability anisotropy, and the static first hyperpolarizability. The polymers show high hyper–Rayleigh scattering first hyperpolarizability, which make them suitable for nonlinear optical devices. The relationship between the first hyperpolarizability and the energy gap is also taken into account.

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Title: Efficient NLO Materials Based on Poly(ortho-anisidine) and Polyaniline: A Quantum Chemical Study
Authors: Abdelbassat Kenane
Djebar Hadji
Kadda Argoub
Ahmed Yahiaoui
Aicha Hachemaoui
Khaled Toubal
Ali Mustapha Benkouider
Oana Rasoga
Anca Stanculescu
Aurelian–Catalin Galca
Publication date: 05-11-2022
Publisher: Springer US
Published in: Journal of Electronic Materials / Issue 1/2023
Print ISSN: 0361-5235
Electronic ISSN: 1543-186X
DOI: https://doi.org/10.1007/s11664-022-10022-0

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