Computational chemistry methods to identify efficient coumarin dyes for solar cells Thomas Ojonugwa Daniel 1,2 , Lydia Rhyman 2,3 , Ponnadurai Ramasami 2,3 1 DOT Materials Science Research Group, Alex Ekwueme Federal University Ndufu-Alike, Ebonyi State, Nigeria, 2 Computational Chemistry Group, Department of Chemistry, Faculty of Science, University of Mauritius, Mauritius, 3 Centre of Natural Product Research, Department of Chemical Sciences, University of Johannesburg, Doornfontein Campus, South Africa There have been ongoing research interests in designing solar cells to provide a sustainable energy for the future and lessen reliance on finite fossil fuels. Water can be converted into hydrogen fuel and oxygen by the absorption of solar energy using dye-sensitized solar cells 1 . Among the sensitizing dyes, coumarin dyes have been popular due to their fluorescent nature and a good long-term stability under sun. However, the limitation with coumarin dyes is that they absorb light in the visible region but weakly over 700 nm and this is making it a challenge to extend their photo response. We used computational chemistry methods based on density functional theory and solar cell capacitance simulator to study derivatives of coumarin dyes by changing the chromophoric system and varying the electric field. We have been able to identify coumarin dyes with improved performance in terms of lower energy band gap, absorption and power conversion efficiency to be used for water splitting in solar cells 2 . Our research findings should be helpful for the design of dye-sensitized solar cells. This research work is line with SDG 7. References 1. Y. Li, D. Bahamon, M. Sinnokrot, K. Al-Ali, G. Palmisano and L. Vega, 2021, Computational modelling of green hydrogen generation from photocatalytic H 2 S splitting: Overview and perspectives, Journal of Photochemistry and Photobiology,49,1-11 2. T.O. Daniel, L. Rhyman and P. Ramasami, 2023, Improvement of Coumarin dye-sensitized solar cell efficiency for hydrogen fuel production by water splitting using computational methods- Manuscript in preparation
P07
© The Author(s), 2023
Made with FlippingBook Learn more on our blog