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DFT Study of the Reactivity of Some Methylenepyran Derivatives Used in Dye-Sensitized Solar Cells

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  1. 1 Laboratoire de Constitution et Réaction de la Matière, Unité de Formation et de Recherche des Sciences des Structures de la Matière et de Technologie, Université FHB de Cocody, Abidjan, Côte d’Ivoire
  2. 2 Laboratoire de Thermodynamique et de Physico-Chimie du Milieu, Unité de Formation et de Recherche des Sciences Fondamentales Appliquées, Université UNA d’Abobo-Adjamé, Abidjan, Côte d’Ivoire
Computational Chemistry·Volume 14, Issue 4·Pages 95–104·Published 4 September 2026·DOI10.68624/cc.2026.144006
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Abstract

Solar energy is one of the best alternatives for combating climate change. Its development has led to the creation of dye-sensitized solar cells (DSSCs). To improve the solar energy conversion efficiency of DSSCs, several organic compounds, including methylenepyran derivatives, have been synthesized. This work contributes to the understanding of some methylenepyran derivatives as dyes. To do this, the physicochemical and photovoltaic properties are evaluated through the dipole moment, the HOMO-LUMO energy gap, UV-Visible absorptions, and the Light Harvesting Efficiency (LHE). The calculations are carried out with DFT and TD-DFT methods in gas and aqueous phases. In both phases, the results show that compound CP, containing the phenyl group, is favorable for good intramolecular charge transfer, while compound CI, with the iodine substituent, is favorable for good light harvesting. CP and CI compounds are the best dyes among the six that were the subjects of this study.

KeywordsMethylenepyranDyesHOMO-LUMO Energy GapUV-VisibleDFT
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