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Design of A-D-A-Type Organic Third-Order Nonlinear Optical Materials Based on Benzodithiophene: A DFT Study

Gong, Pingping ; An, Lili ; Tong, Junfeng ; Liu, Xinpeng ; Liang, Zezhou ; Li, Jianfeng

Nanomaterials (Basel, Switzerland), 2022-10, Vol.12 (20), p.3700 [Revista revisada por pares]

Basel: MDPI AG

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Título:
Design of A-D-A-Type Organic Third-Order Nonlinear Optical Materials Based on Benzodithiophene: A DFT Study
Autor: Gong, Pingping ; An, Lili ; Tong, Junfeng ; Liu, Xinpeng ; Liang, Zezhou ; Li, Jianfeng
Materias: A-D-A-type structure ; Absorptivity ; Aromaticity ; Benzene ; Bridges ; Conjugation ; conjugation length ; Density functional theory ; Density functionals ; Design ; Electric fields ; Electron donor-acceptor complexes ; Electronic structure ; Energy ; Energy gap ; Frequency dependence ; Identification and classification ; Molecular structure ; Nonlinear optics ; Optical materials ; Optical properties ; Optics ; Optoelectronics ; Organic chemistry ; Properties ; Quantum dots ; second hyperpolarizability ; Structure ; Thiophene ; third-order nonlinear optical
Es parte de: Nanomaterials (Basel, Switzerland), 2022-10, Vol.12 (20), p.3700
Notas: ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
content type line 23
Descripción: The acceptor-donor-acceptor (A-D-A) type conjugated organic molecule has been widely applied in the organic optoelectronics field. A total of Nine compounds (1–9) were designed under the A-D-A framework, with the electron donor benzodithiophene as the core and dicyanomethylene as the acceptor moiety, modifying the benzodithiophene with the phenyl, naphthyl, and difluorinated phenyl groups. The conjugation length can be changed by introducing a thiophene π-conjugated bridge. The geometric structures, electronic structure, excited state properties, aromaticity, and the static- and frequency-dependent second hyperpolarizabilities were investigated by employing high-precision density functional theory (DFT) calculations with an aug-cc-pVDZ basis set. As a result, the three compounds with the longest conjugation length exhibit a smaller energy gap (Egap), larger UV-vis absorption coefficient, and response range, which are the three strongest third-order nonlinear optical (NLO) response properties in this work. This work systematically explored the connection between molecular structure and NLO response, which provides a rational design strategy for high-performance organic NLO materials.
Editor: Basel: MDPI AG
Idioma: Inglés

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Design of A-D-A-Type Organic Third-Order Nonlinear Optical Materials Based on Benzodithiophene: A DFT Study

Gong, Pingping ; An, Lili ; Tong, Junfeng ; Liu, Xinpeng ; Liang, Zezhou ; Li, Jianfeng

Basel: MDPI AG

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