Browsing by Author "Camarada, Maria B."

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    Computational chemistry advances on benzodithiophene-based organic photovoltaic materials
    (TAYLOR & FRANCIS INC, 2022) Angel, Felipe A.; Camarada, Maria B.; Jessop, Ignacio A.
    Over the past years, highly efficient conjugated polymers and small molecules have led to the development of organic photovoltaics (OPVs) as a promising alternative to conventional solar cells. Among the many designs, benzodithiophene (BDT)-based systems have achieved outstanding power conversion efficiency (PCE), breaking the 10% PCE barrier in the single-junction OPV devices. However, the precise molecular design of BDT-based materials to tune optical and electrochemical properties, morphology, and interaction between layers remains a challenge. At this point, computational chemistry provides an excellent option to supplement traditional characterization methods and, as a vital tool for designing new systems, understanding their structure-property relationship, predicting their performance, and speeding up OPV research. Hence, this review focused on advances in theoretical simulations of BDT-based OPVs during the last decade. First, a brief introduction of theoretical methodologies, including molecular dynamics simulations and quantum-chemical methods, is given. Then, selected examples of BDT-based materials that have shown great potential to generate high-efficiency devices were reviewed, considering DFT, deterministic, and stochastic methods. Finally, prospects and challenges are pointed out for the future design of improved OPVs.
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    New Benzotriazole and Benzodithiophene-Based Conjugated Terpolymer Bearing a Fluorescein Derivative as Side-Group: In-Ternal Forster Resonance Energy Transfer to Improve Organic Solar Cells
    (MDPI, 2022) Jessop, Ignacio A.; Cutipa, Josefa; Perez, Yasmin; Saldias, Cesar; Fuentealba, Denis; Tundidor-Camba, Alain; Terraza, Claudio A.; Camarada, Maria B.; Angel, Felipe A.
    A new benzodithiophene and benzotriazole-based terpolymer bearing a fluorescein derivative as a side group was synthesized and studied for organic solar cell (OSC) applications. This side group was covalently bounded to the backbone through an n-hexyl chain to induce the intramolecular Forster Resonance Energy Transfer (FRET) process and thus improve the photovoltaic performance of the polymeric material. The polymer exhibited good solubility in common organic chlorinated solvents as well as thermal stability (TDT10% > 360 degrees C). Photophysical measurements demonstrated the occurrence of the FRET phenomenon between the lateral group and the terpolymer. The terpolymer exhibited an absorption band centered at 501 nm, an optical bandgap of 2.02 eV, and HOMO and LUMO energy levels of -5.30 eV and -3.28 eV, respectively. A preliminary study on terpolymer-based OSC devices showed a low power-conversion efficiency (PCE) but a higher performance than devices based on an analogous polymer without the fluorescein derivative. These results mean that the design presented here is a promising strategy to improve the performance of polymers used in OSCs.