Work

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

Year: 2026

Type: article

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 C P , containing the phenyl group, is favorable for good intramolecular charge transfer, while compound C I , with the iodine substituent, is favorable for good light harvesting.C P and C I compounds are the best dyes among the six that were the subjects of this study.

Source: Computational Chemistry

DOI: 10.68624/cc.2026.144006

Authors: Yacouba Bakayoko, Amon Benjamine Assoma, Georges Stéphane Dembélé, Mawa Kone

Institutions: Université Félix Houphouët-Boigny, Université Nangui Abrogoua

Language: English

Topic: TiO2 Photocatalysis and Solar Cells

Subfield: Renewable Energy, Sustainability and the Environment

Field: Energy

Domain: Physical Sciences

SDG: Affordable and clean energy

Open Access status: diamond

OpenAlex ID: W7208728866