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
Joint Authors
Bu Ras, Muhammad
Bin Jillun, Adil Tuimi
Bin Zakur, Muhammad
Msharfi, Muhammad
Jhilal, Faysal
Serein Spirau, Francoise
Sotiropoulos, Jean Marc
Bouachrine, Muhammad
Source
Journal of Saudi Chemical Society
Issue
Vol. 21, Issue 5 (31 Jul. 2017), pp.563-574, 12 p.
Publisher
Publication Date
2017-07-31
Country of Publication
Saudi Arabia
No. of Pages
12
Main Subjects
Topics
Abstract EN
In this work, a theoretical study on five organic p-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 introduced as a bridge to investigate their effects on the electronic structure; The HOMO, LUMO, chemical hardness (g), chemical potential (l), electronegativity (v), electrophilicity power (x), reorganization energy total (ktotal), open circuit voltage (Voc), the gap energy and NBO analysis of these compounds have been reported and discussed in this paper.
Thus, our aim is to explore their electronic and spectroscopic properties on the basis of the DFT quantum chemical calculations, and at the same time, we are interested to make an idea on the parameters influencing the photovoltaic efficiency toward a better understanding of the structure–property relationships.
The calculated results of these compounds reveal that C4, C5, with thiophene and thienopyrazine as a bridge group respectively, can be used as a potential donor of electron in organic Bulk Heterojunction solar cells (BHJ), due to its best electronic and optical properties and good photovoltaic
American Psychological Association (APA)
Bu Ras, Muhammad& Bin Jillun, Adil Tuimi& Bin Zakur, Muhammad& Msharfi, Muhammad& Jhilal, Faysal& Serein Spirau, Francoise…[et al.]. 2017. 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. Journal of Saudi Chemical Society،Vol. 21, no. 5, pp.563-574.
https://search.emarefa.net/detail/BIM-781828
Modern Language Association (MLA)
Bu Ras, Muhammad…[et al.]. 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. Journal of Saudi Chemical Society Vol. 21, no. 5 (Jul. 2017), pp.563-574.
https://search.emarefa.net/detail/BIM-781828
American Medical Association (AMA)
Bu Ras, Muhammad& Bin Jillun, Adil Tuimi& Bin Zakur, Muhammad& Msharfi, Muhammad& Jhilal, Faysal& Serein Spirau, Francoise…[et al.]. 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. Journal of Saudi Chemical Society. 2017. Vol. 21, no. 5, pp.563-574.
https://search.emarefa.net/detail/BIM-781828
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references : p. 573-574
Record ID
BIM-781828