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Photovoltaic properties of novel reactive azobenzoquinolines: experimental and theoretical investigations

  • Ededet A. Eno , Hitler Louis EMAIL logo , Tomsmith O. Unimuke , Ernest C. Agwamba , Anita T. Etim , Justina I. Mbonu , Henry O. Edet , ThankGod Egemoye , Kayode A. Adegoke and Umar S. Ameuru
Published/Copyright: December 12, 2023
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Physical Sciences Reviews
From the journal Physical Sciences Reviews Volume 8 Issue 12

Abstract

In this work, synthesis, characterization, DFT, TD-DFT study of some novel reactive azobenzoquinoline dye structures to elucidate their photovoltaic properties. The azobenzoquinoline compounds were experimentally synthesized through a series of reaction routes starting from acenaphthene to obtained aminododecylnaphthalimide and finally coupled with diazonium salts to get the desired azobenzoquinoline. Azo dye synthesized differ in the number of alkyl chains designated as (AR1, AR2, AR3, and AR4) which were experimentally analyzed using FT-IR and NMR spectroscopic methods. The synthesized structures were modelled for computational investigation using density functional theory (DFT) and time-dependent density functional theory (TD-DFT) combined with B3LYP and 6-31+G(d) basis set level of theory. The results showed that the HOMO-LUMO energy gap was steady at approximately 2.8 eV as the alkyl chain increases, which has been proven to be within the material energy gap limit for application in photovoltaic. The highest intramolecular natural bond orbital (NBO) for the studied compounds is 27.60, 55.06, 55.06, and 55.04 kcal/mol for AR1, AR2, AR3, and AR4 respectively and the donor and acceptor interacting orbitals for the highest stabilization energy (E (2)) are LP(1)N 18 and π*C 16−O 19 respectively. The photovoltaic properties in terms of light-harvesting efficiency (LHE), Short circuit current density (J SC), Gibbs free energy of injection (ΔG inj), open-circuit voltage (V OC) and Gibbs free energy of regeneration (ΔG reg) were evaluated to be within the required limit for DSSC design. Overall, the obtained theoretical photovoltaic results were compared with other experimental and computational findings, thus, are in excellent agreement for organic solar cell design.

Keywords: azo dyes; DFT; DSSC; energy gap; light-harvesting ; photovoltaic ; TD-DFT
Corresponding author: Hitler Louis, Department of Pure and Applied Chemistry, University of Calabar, Calabar, Nigeria, E-mail:

Acknowledgment

The authors are thankful to all those who have supported this work in any way.

  1. Author contributions: All the authors have accepted responsibility for the entire content of this submitted manuscript and approved submission.

  2. Research funding: This research has not received funding from any repository.

  3. Conflict of interest statement: The authors declare no conflicts of interest regarding this article.

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Supplementary Material

The online version of this article offers supplementary material (https://doi.org/10.1515/psr-2021-0191).

Received: 2021-10-31
Accepted: 2022-03-28
Published Online: 2023-12-12

© 2022 Walter de Gruyter GmbH, Berlin/Boston

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https://doi.org/10.1515/psr-2021-0191
Keywords for this article
azo dyes; DFT; DSSC; energy gap; light-harvesting; photovoltaic; TD-DFT

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  18. Tellurium-induced functional group activation
  19. Synthesis, characterization, and theoretical investigation of 4-chloro-6(phenylamino)-1,3,5-triazin-2-yl)asmino-4-(2,4-dichlorophenyl)thiazol-5-yl-diazenyl)phenyl as potential SARS-CoV-2 agent
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  21. Photovoltaic properties of novel reactive azobenzoquinolines: experimental and theoretical investigations
  22. Accessing the environmental impact of tellurium metal
  23. Membrane-based processes in essential oils production
  24. Development of future-proof supply concepts for sector-coupled district heating systems based on scenario-analysis
  25. Educators’ reflections on the teaching and learning of the periodic table of elements at the upper secondary level: a case study
  26. Optimization of hydrogen supply from renewable electricity including cavern storage
  27. A short review on cancer therapeutics
  28. The role of bioprocess systems engineering in extracting chemicals and energy from microalgae
  29. The topology of crystalline matter
  30. Characterization of lignocellulosic S. persica fibre and its composites: a review
  31. Constructing a framework for selecting natural fibres as reinforcements composites based on grey relational analysis
  32. Polybutylene succinate (PBS)/natural fiber green composites: melt blending processes and tensile properties
  33. The properties of 3D printed poly (lactic acid) (PLA)/poly (butylene-adipate-terephthalate) (PBAT) blend and oil palm empty fruit bunch (EFB) reinforced PLA/PBAT composites used in fused deposition modelling (FDM) 3D printing
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  35. Manufacturing defects and interfacial adhesion of Arenga Pinnata and kenaf fibre reinforced fibreglass/kevlar hybrid composite in boat construction application
  36. Wettability of keruing (Dipterocarpus spp.) wood after weathering under tropical climate
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