Abstract

In this work, the density functional theory (DFT) method of Becke’s three-parameter (B3LYP) was used for entirely investigations of D-A organic molecules as a donor (D) designed for organic solar cell (OSC) uses. We designed three D-A molecules with three different substituent groups (H, OCH3, and F) in the donor (D) unit, linked to a strong acceptor moiety. We investigated the open-circuit voltages (VOC), frontier molecular orbitals (FMOs), and photophysical characteristics using DFT and TD-DFT methodologies. A low binding energy (Eb = 2.2061 eV), the smallest bandgap (2.7484 eV) as well as excitation energy (2.5423 eV), and the highest maximum absorption wavelength max) values of 467.07 and 487.69 nm in both the gas phase and acetonitrile solvent, respectively, are just a few of the promising photovoltaic characteristics that have demonstrated that the designed molecule M2 is the best nominee intended for solar cell applications compared to the others. According to this theoretical model, D-A unit alterations of substituent groups in the position of donor unit are a workable substitute for achieving the required optoelectronic characteristics. Consequently, the M1, M2, and M3 molecules that have been produced are remarkable and highly recommended to experimenters for the development of future solar cell systems with great efficiency.

Details

Title
The effect of substituent groups on D-A organic molecule system for organic solar cells (OSCs) technology: “A Computational Approach”
Author
Ismail Abubakari 1 ; Michael Kennedy Sanama 1   VIAFID ORCID Logo 

 Department of Chemistry, College of Natural and Mathematical Sciences, The University of Dodoma , Dodoma, 41218, Tanzania 
Publication year
2025
Publication date
2025
Publisher
Oxford University Press
e-ISSN
26336979
Source type
Scholarly Journal
Language of publication
English
ProQuest document ID
3231357636
Copyright
© The Author(s) 2025. Published by Oxford University Press. This work is published under http://creativecommons.org/licenses/by/4.0/ (the “License”). Notwithstanding the ProQuest Terms and Conditions, you may use this content in accordance with the terms of the License.