First-principles study of nonlinear optical and electronic properties of A-π-D-π-A configured compounds with novel oligothiophenes

First-principles study of nonlinear optical and electronic properties of A-π-D-π-A configured compounds with novel oligothiophenes

In this work, we investigate the electrical and the optical properties of a new series of four acceptor–donor-acceptor oligothiophenes. In particular, we study the optimized geometries, the natural bond orbital (NBO) analysis, the nonlinear optical (NLO) properties, the Mulliken atomic charges, abso...

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Bibliographic Details
Main Authors: Said Zouitina, Siham El Azze, Meryem Bensemlali, Mustapha Faqir, El Baz Morad, Mohammed El idrissi, Abdessamad Tounsi
Format: Article
Language:English
Published: KeAi Communications Co., Ltd. 2022-01-01
Series:Materials Science for Energy Technologies
Subjects:
Photovoltaics
NLO
NBO
TD-DFT
π-conjugate
First order hyperpolarizability
Online Access:http://www.sciencedirect.com/science/article/pii/S2589299122000325

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