Computational study of organic small molecules based on imidazolinone for photovoltaic applications

ABSTRACT

Organic photovoltaic cells have received significant interest due to the low-cost manufacturing and compatibility to deposit on flexible substrate. However, this technology suffers from certain problems including lowest solar spectrum absorption by reason of the large band gap of donor materials. This could return to the lack of extensive studies concerning the effects of geometric structures and the energy levels associated with the synthesis of molecules. In this context, six organic π-conjugated molecules based on imidazolinone with low band gap have been studied theoretically using quantum methods namely density functional theory (DFT) and time dependent-density functional theory (TD-DFT). The highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), and chemicals descriptors of these molecules have been examined in this work. Spectroscopic and electronic properties have been reported in order to study the parameters which affect photovoltaic efficiency. The calculated results of these compounds show a lower HOMO energy, large absorption spectra, and good theoretical open circuit voltage. The findings of this work are helpful to enhance the performance of bulk hetero junction organic solar cells (BHJ).

KEYWORDS:

• DFT
• TD-DFT
• imidazolinone
• bulk heterojunction
• organic solar cells

Acknowledgments

The authors would like to thank Adil Belhaj for reading the manuscript and for giving some comments which helped improving the English quality.

Declaration of interests

The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.

Additional information

Notes on contributors

Abdelkhalk Aboulouard

Abdelkhalk Aboulouard holds a master degree in microelectronics from Faculty of Sciences Ibn Tofail University, Kenitra, Morocco. Then,  he obtained a PhD degree in materials science and renewable energy from Faculty of Sciences and Technics, Sultan Moulay Slimane University, Beni Mellal, Morocco. Aboulouard’s research is mainly focused on dye sensitized solar cells, organic solar cells and perovskite solar cells.

Ayşe Gül Gürek

Ayşe Gül Gürek BSc, MSc, PhD is a professor at the Department of Chemistry at the Gebze Technical University (GTU), Turkey. Her research interests are the synthesis of stable ligands, e.g. phthalocyanines, and vic-dioximes with such functional group as crown ether, aza ether, and thia ether, the synthesis of their alkaline and transition metal complexes and the investigation  of their liquid crystal, semiconductor, chemical sensor and Photodynamic Therapy (PDT), NLO, solar cell, dye synthesized solar cell (DSSC) properties by englightening the structure of these macrocyclic compounds.

Mohammed El Idrissi

Mohammed El Idrissi is professor at Polydisciplinary Faculty, Beni-Mellal in Morocco. He received his PhD degree in quantum chemistry from Faculty of Sciences, Chouaib Doukkali University, El Jadida, Morocco in 2012. He has published several papers in international journals and conferences. He has been working  most on  molecular dynamics simulation and density functional theory.