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      Designing Electron-Deficient Diketone Unit Based Non-Fused Ring Acceptors with Amplified Optoelectronic Features for Highly Efficient Organic Solar Cells: A DFT Study.

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          Abstract

          Organic solar cells (OSCs) made of electron-acceptor and electron-donor materials have significantly developed in the last decade, demonstrating their enormous potential in cutting-edge optoelectronic applications. Consequently, we designed seven novel non-fused ring electron acceptors (NFREAs) (BTIC-U1 to BTIC-U7) using synthesized electron-deficient diketone units and reported end-capped acceptors, a viable route for augmented optoelectronic properties. The DFT and TDDFT approaches were used to measure the power conversion efficiency (PCE), open circuit voltage (Voc), reorganization energies (λh, λe), fill factor (FF), light harvesting efficiency (LHE) and to evaluate the potential usage of proposed compounds in solar cell applications. The findings confirmed that the photovoltaic, photophysical, and electronic properties of the designed molecules BTIC-U1 to BTIC-U7 are superior to those of reference BTIC-R. The TDM analysis demonstrates a smooth flow of charge from the core to the acceptor groups. Charge transfer analysis of the BTIC-U1:PTB7-Th blend revealed orbital superposition and successful charge transfer from HOMO (PTB7-Th) to LUMO (BTIC-U1). The BTIC-U5 and BTIC-U7 outperformed the reference BTIC-R and other developed molecules in terms of PCE (23.29% and 21.18%), FF (0.901 and 0.894), normalized Voc (48.674 and 44.597), and Voc (1.261 eV and 1.155 eV). The proposed compounds enclose high electron and hole transfer mobilities, making them the ideal candidate for use with PTB7-Th film. As a result, future SM-OSC design should prioritize using these constructed molecules, which exhibit excellent optoelectronic properties, as superior scaffolds.

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          Author and article information

          Journal
          Molecules
          Molecules (Basel, Switzerland)
          MDPI AG
          1420-3049
          1420-3049
          Apr 21 2023
          : 28
          : 8
          Affiliations
          [1 ] Department of Chemistry, University of Okara, Okara 56300, Pakistan.
          [2 ] Department of Chemistry, University of Agriculture, Faisalabad 38000, Pakistan.
          [3 ] Department of Chemistry, College of Science, Imam Abdulrahman Bin Faisal University, Dammam 31441, Saudi Arabia.
          [4 ] Institute of Chemistry, Khwaja Fareed University of Engineering & Information Technology, Rahim Yar Khan 64200, Pakistan.
          Article
          molecules28083625
          10.3390/molecules28083625
          10145092
          37110860
          2c10dbde-c2b9-4709-bc48-f71163ba614b
          History

          electron-deficient diketone units,end-capped modification,optoelectronic properties,organic solar cell,DFT

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