Engineering promising A-π-D type molecules for efficient organic-based material solar cells

Within this work, to promote the efficiency of organic-based solar cells, a series of novel A-π-D type small molecules were scrutinised. The acceptors which we designed had a moiety of N, N-dimethylaniline as the donor and catechol moiety as the acceptor linked through various conjugated π-linkers....

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Bibliographic Details
Published in:Molecular simulation 2023-03, Vol.49 (5), p.433-440
Main Authors: Abdul Zahra, Musaddak Maher, Taban, Taleeb Zedan, Kadhim, Mustafa M., Abdullaha, Sallal A. H., Almashhadani, Haider Abdulkareem, Rheima, Ahmed Mahdi, Hachim, Safa K., Ebadi, Abdol Ghaffar
Format: Article
Language:English
Subjects:
Catechol
Charge transport
Doppler effect
Energy gap
Energy levels
Molecular orbitals
optoelectronic
Optoelectronics
Photovoltaic cells
Red shift
Solar cells
π-linkers
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Summary:Within this work, to promote the efficiency of organic-based solar cells, a series of novel A-π-D type small molecules were scrutinised. The acceptors which we designed had a moiety of N, N-dimethylaniline as the donor and catechol moiety as the acceptor linked through various conjugated π-linkers. We performed DFT (B3LYP) as well as TD-DFT (CAM-B3LYP) computations using 6-31G (d,p) for scrutinising the impact of various π-linkers upon optoelectronic characteristics, stability, and rate of charge transport. In comparison with the reference molecule, various π-linkers led to a smaller HOMO-LUMO energy gap. Compared to the reference molecule, there was a considerable red shift in the molecules under study (A 1 -A 4 ). Therefore, based on the analysis of energy level, A 4 and A 3 were shown to be promising non-fullerene acceptors with the designed donors for applications in solar cells. It is hoped that the current study would provide theoretical insights into the design and amplification of optoelectronic characteristics of suggested frameworks on a grand scale in comparison with the reference molecules.
ISSN:0892-7022
1029-0435
DOI:10.1080/08927022.2023.2165125