DFT/TD-DFT characterization of conjugational electronic structures and spectral properties of materials based on thieno[3,2-b][1]benzothiophene for organic photovoltaic and solar cell applications

DFT/TD-DFT characterization of conjugational electronic structures and spectral properties of materials based on thieno[3,2-b][1]benzothiophene for organic photovoltaic and solar cell applications

In this work, a theoretical study on five organic π-conjugated molecules based on thieno[3,2-b][1]benzothiophene using together quantum methods, density functional theory (DFT) and its derivative time dependent-density functional theory (TD-DFT) is reported. Different electron side groups were intro...

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Bibliographic Details
Main Authors: Mohamed Bourass, Adil Touimi Benjelloun, Mohammed Benzakour, Mohammed Mcharfi, Fayssal Jhilal, Françoise Serein-Spirau, Jean Marc Sotiropoulos, Mohammed Bouachrine
Format: Article
Language:English
Published: Elsevier 2017-07-01
Series:Journal of Saudi Chemical Society
Subjects:
Thienobenzothiophene
DFT
TD-DFT
Electronics structure
Optical properties
Solar cells
Online Access:http://www.sciencedirect.com/science/article/pii/S1319610317300029

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http://www.sciencedirect.com/science/article/pii/S1319610317300029

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