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

被引：18

作者：

Kenane, Abdelbassat ^{[1
,2
]}

Hadji, Djebar ^{[3
]}

Argoub, Kadda ^{[1
]}

Yahiaoui, Ahmed ^{[1
]}

Hachemaoui, Aicha ^{[1
]}

Toubal, Khaled ^{[4
]}

Benkouider, Ali Mustapha ^{[1
]}

Rasoga, Oana ^{[2
]}

Stanculescu, Anca ^{[2
]}

Galca, Aurelian-Catalin ^{[2
]}

机构：

[1] Univ Mustapha Stambouli Mascara, Lab Organ Chem Macromol & Mat, BP 763, Mascara 29000, Algeria

[2] Natl Inst Mat Phys, 405A Atomistilor, Magurele 077125, Romania

[3] Univ Saida Dr Moulay Tahar, Lab Modelisat & Methodes Calcul, Saida, Algeria

[4] Univ Oran, Fac Sci, Dept Chem, Lab Appl Organ Synth, 1 Ahmed Ben Bella, Oran 31000, Algeria

来源：

JOURNAL OF ELECTRONIC MATERIALS | 2023年 / 52卷 / 01期

关键词：

Hyperpolarizability; aniline; anisidine; nonlinear optic; gap; NONLINEAR-OPTICAL PROPERTIES; PUSH-PULL CHROMOPHORES; BASIS-SETS; ATOMS;

D O I：

10.1007/s11664-022-10022-0

中图分类号：

TM [电工技术]; TN [电子技术、通信技术];

学科分类号：

0808 ; 0809 ;

摘要：

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. [GRAPHICS] .

引用

页码：530 / 539

页数：10

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