article · ACS Omega
Seven novel nonfullerene acceptor molecules have been designed to enhance the efficiency and lifespan of organic solar cells. Built upon an A2-D-A1-D-A2 architecture with a thieno[3,4-c]pyrrole-4,6-dione core, the molecules were developed through a terminal acceptor modification strategy. Theoretical analyses show that all seven designs possess narrower band gaps and broader light absorption ranges in both gas and solvent phases when compared to a pre-existing reference structure. Detailed structural and computational assessments revealed high molecular planarity, advantageous charge distribution, and reduced internal reorganization energies, leading to improved charge mobilities and dipole moments. Furthermore, four specific derivatives demonstrated superior open circuit voltages relative to the reference compound, indicating their strong promise as active components in high-performance organic photovoltaics.
Organic solar cells offer flexible and potentially durable alternatives to conventional silicon panels, but achieving high power conversion efficiency remains a key hurdle. By systematically tailoring molecular structures to capture more light and move electrical charges more efficiently, this research outlines practical design routes for creating better materials to power clean energy technologies.
This work is relevant to materials scientists, chemical manufacturers, and photovoltaic device developers seeking higher-performance nonfullerene acceptors for organic solar panels. Because the findings are based entirely on computational design and molecular modelling, the technology is at an early research stage, requiring chemical synthesis, blend testing, and physical device fabrication before commercial deployment can be considered.
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Nonfullerene-based organic solar cells can be utilized as favorable photovoltaic and optoelectronic devices due to their enhanced life span and efficiency. In this research, seven new molecules were designed to improve the working efficiency of organic solar cells by utilizing a terminal acceptor modification approach. The perceived <b>A</b><sub><b>2</b></sub><b>-D-A</b><sub><b>1</b></sub><b>-D-A</b><sub><b>2</b></sub> configuration-based molecules possess a lower band gap ranging from 1.95 to 2.21 eV compared to the pre-existing reference molecule (<b>RW</b>), which has a band gap of 2.23 eV. The modified molecules also exhibit higher λ<sub>max</sub> values ranging from 672 to 768 nm in the gaseous and 715-839 nm in solvent phases, respectively, as compared to the (<b>RW</b>) molecule, which has λ<sub>max</sub> values at 673 and 719 nm in gas and chloroform medium, respectively. The ground state geometries, molecular planarity parameter, and span of deviation from the plane were analyzed to study the planarity of all of the molecules. The natural transition orbitals, the density of state, molecular electrostatic potential, noncovalent interactions, frontier molecular orbitals, and transition density matrix analysis of all studied molecules were executed to validate the optoelectronic properties of these molecules. Improved charge mobilities and dipole moments were observed, as newly designed molecules possessed lower internal reorganization energies. The open circuit voltage (<i>V</i><sub>oc</sub>) of W4, W5, W6, and W7 among newly designed molecules was improved as compared to the reference molecule. These results elaborate on the superiority of these novel-designed molecules over the pre-existing (<b>RW</b>) molecule as potential blocks for better organic solar cell applications.
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DOI: 10.1021/acsomega.3c04970
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