Designing Thieno[3,4-c]pyrrole-4,6-dione Core-Based, A₂–D–A₁–D–A₂-Type Acceptor Molecules for Promising Photovoltaic Parameters in Organic Photovoltaic Cells

ACS Omega, Journal Year: 2024, Volume and Issue: 9(6), P. 6403 - 6422

Published: Feb. 2, 2024

Nonfullerene-based organic solar cells can be utilized as favorable photovoltaic and optoelectronic devices due to their enhanced life span efficiency. In this research, seven new molecules were designed improve the working efficiency of by utilizing a terminal acceptor modification approach. The perceived A2–D–A1–D–A2 configuration-based possess lower band gap ranging from 1.95 2.21 eV compared pre-existing reference molecule (RW), which has 2.23 eV. modified also exhibit higher λmax values 672 768 nm in gaseous 715–839 solvent phases, respectively, (RW) molecule, at 673 719 gas chloroform medium, respectively. ground state geometries, molecular planarity parameter, deviation plane analyzed study all molecules. natural transition orbitals, density state, electrostatic potential, noncovalent interactions, frontier matrix analysis studied executed validate properties these Improved charge mobilities dipole moments observed, newly possessed internal reorganization energies. open circuit voltage (Voc) W4, W5, W6, W7 among was improved molecule. These results elaborate on superiority novel-designed over potential blocks for better cell applications.

Language: Английский

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Theoretical investigation of substituted end groups in thiophene‐phenyl‐thiophene (TPT) derivatives for high efficiency organic solar cells

Journal of Physical Organic Chemistry, Journal Year: 2024, Volume and Issue: 37(6)

Published: March 14, 2024

Abstract The field of organic solar cells has witnessed notable advancements in the past few years, mostly due to development novel materials for active layer. current investigations reveal potential nine previously unexplored molecules ( TP1–TP9 ) designed by end group modification TPT4F molecule. These were investigated at MPW1PW91/6‐31G (d, p) with DFT and TD‐DFT approach study various photovoltaic geometrical parameters. results obtained through computations indicated improvement terminal shifted absorption maximum towards longer wavelength UV‐visible region. Highly conjugated modified acceptors reduced band gap. lower excitation energies increased rate charge transfer. showed improved excited state lifetime comparison reference. open circuit voltage was determined using PTB7 polymer, which exhibited a noticeable improvement, especially TP1 (1.70 eV), TP3 (1.75 TP4 (1.68 TP6 (1.85 TP7 eV) when compared reference (1.59 eV). Moreover, transfer complex performed analyzing concentration over molecular orbitals, that is, HOMO LUMO. All preceding targeted achieve high‐efficiency altered can be considered effective candidates tackle future energy problems.

Language: Английский

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Multi‐Selenophene Strategy Enables Dimeric Acceptors‐Based Organic Solar Cells with over 18.5% Efficiency

Advanced Energy Materials, Journal Year: 2024, Volume and Issue: 14(30)

Published: May 9, 2024

Abstract Dimeric acceptor (DMA) becomes a promising alternative to small‐molecular and polymeric acceptor‐based organic solar cells (OSCs) due its well‐defined chemical structure, high batch‐to‐batch reproducibility, low molecular diffusion properties. However, DMAs usually exhibit blueshifted absorptions, limiting their photon utilization abilities. Herein, multi‐selenophene strategies are adopted develop redshifted DMAs. From monomer (YSe) dimers (DYSe‐1 DYSe‐2), reduced electron reorganization energies exciton binding enable the efficient charge dynamics in DMAs‐based OSCs. Together with effective absorption extending ≈920 nm, DYSe‐1‐ DYSe‐2‐ based OSCs outstanding short‐circuit current densities ( J SC s) over 27 mA cm −2 , which best among Besides, compared YSe‐based device, both DMA‐based devices have higher electroluminescence quantum efficiencies thus reduce nonradiative recombination loss (ΔE 3 ), contributing energy losses. The resultant open‐circuit voltages V OC of ≈0.88 V, which, combining super values, lead power conversion 18.56% 18.22%, respectively. These results highlight great potential strategy for development performance.

Language: Английский

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Engineering of asymmetric A1-D1-A2-D2-A1 type non-fullerene acceptors of 4T2CSi–4F derivatives to enhance photovoltaic properties: A DFT study

Journal of Physics and Chemistry of Solids, Journal Year: 2024, Volume and Issue: 192, P. 112094 - 112094

Published: May 10, 2024

Language: Английский

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Design and Computational Analysis of Nitrobenzofurazan-Based Non-Fullerene Acceptors for Organic Solar Cells: A DFT and Molecular Dynamics Simulation Study

Synthetic Metals, Journal Year: 2025, Volume and Issue: unknown, P. 117846 - 117846

Published: Feb. 1, 2025

Language: Английский

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Structural modification of A-C-A configured X–PCIC acceptor molecule for efficient photovoltaic properties with low energy loss in organic solar cells

Journal of Molecular Graphics and Modelling, Journal Year: 2024, Volume and Issue: 129, P. 108722 - 108722

Published: Feb. 7, 2024

Language: Английский

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Engineering of the Central Core on DBD-Based Materials with Improved Power-Conversion Efficiency by Using the DFT Approach

ACS Omega, Journal Year: 2024, Volume and Issue: 9(27), P. 29205 - 29225

Published: March 18, 2024

Developing proficient organic solar cells with improved optoelectronic properties is still a matter of concern. In the current study, an aspiration to boost and proficiency cells, seven new small-molecule acceptors (Db1–Db7) are presented by altering central core reference molecule (DBD-4F). The aspects DBD-4F Db1–Db7 molecules were explored using density functional theory (DFT) approach, solvent-state calculations assessed utilizing TD-SCF simulations. It was noted that improvement in photovoltaic features achieved designing these molecules. results revealed bathochromic shift absorption maxima (λmax) designed reaching up 776 nm compared 736 DBD-4F. Similarly, narrow band gap, low excitation energy, reduced binding energy also observed newly developed comparison pre-existing molecule. Performance can be indicated high light-harvesting efficiency (LHE) (ranging from 0.9992 0.9996 eV) having 0.9991 eV LHE. Db4 Db5 exhibited surprisingly open-circuit voltage (VOC) values 1.64 1.67 fill factor 0.9198 0.9210, respectively. Consequently, considered future for practical use manufacturing OSCs attributes.

Language: Английский

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End-capped engineering of Quinoxaline core-based non-fullerene acceptor materials with improved power conversion efficiency

Journal of Molecular Graphics and Modelling, Journal Year: 2023, Volume and Issue: 127, P. 108699 - 108699

Published: Dec. 23, 2023

Language: Английский

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Rational designing of phenothiazine dioxide based hole transporting materials for efficient perovskite solar cells

Solar Energy, Journal Year: 2024, Volume and Issue: 272, P. 112484 - 112484

Published: March 26, 2024

Language: Английский

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Optimizing non-fullerene acceptor molecules constituting fluorene core for enhanced performance in organic solar cells: a theoretical methodology

Journal of Molecular Modeling, Journal Year: 2024, Volume and Issue: 30(10)

Published: Sept. 19, 2024

Language: Английский

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