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      Designing Star-Shaped Subphthalocyanine-Based Acceptor Materials with Promising Photovoltaic Parameters for Non-fullerene Solar Cells

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          Abstract

          Star-shaped three-dimensional (3D) twisted configured acceptors are a type of nonfullerene acceptors (NFAs) which are getting considerable attention of chemists and physicists on account of their promising photovoltaic properties and manifestly promoted the rapid progress of organic solar cells (OSCs). This report describes the peripheral substitution of the recently reported highly efficient 3D star-shaped acceptor compound, STIC, containing a 2-(3-oxo-2,3-dihydroinden-1-ylidene)malononitrile (IC) end-capped group and a subphthalocyanine (SubPc) core unit. The 3D star-shaped SubPc-based NFA compound STIC is peripherally substituted with well-known end-capped groups, and six new molecules ( S1–S6) are quantum chemically designed and explored using density functional theory (DFT) and time-dependent DFT (TDDFT). Density of states (DOS) analysis, frontier molecular orbital (FMO) analysis, reorganization energies of electrons and holes, open-circuit voltage, transition density matrix (TDM) surface, photophysical characteristics, and charge-transfer analysis of selected molecules ( S1–S6) are evaluated with the synthesized reference STIC. The designed molecules are found in the ambience of 2.52–2.27 eV with a reduction in energy gap of up to 0.19 eV compared to R values. The designed molecules S3–S6 showed a red shift in the absorption spectrum in the visible region and broader shift in the range of 605.21–669.38 nm (gas) and 624.34–698.77 (chloroform) than the R phase values of 596.73 nm (gas) and 616.92 nm (chloroform). The open-circuit voltages are found with the values larger than R values in S3–S6 (1.71–1.90 V) and comparable to R in the S1 and S2 molecules. Among all investigated molecules, S5 due to the combination of extended conjugation and electron-withdrawing capability of end-capped acceptor moiety A5 is proven as the best candidate owing to promising photovoltaic properties including the lowest band gap (2.27 eV), smallest λ e = 0.00232 eV and λ h = 0.00483 eV, highest λ max values of 669.38 nm (in gas) and 698.77 nm (in chloroform), and highest V oc = 1.90 V with respect to HOMO PTB7-Th–LUMO acceptor. Our results suggest that the selected molecules are fine acceptor materials and can be used as electron and/or hole transport materials with excellent photovoltaic properties for OSCs.

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          Design Rules for Donors in Bulk-Heterojunction Solar Cells—Towards 10 % Energy-Conversion Efficiency

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            Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model

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              Molecular Optimization Enables over 13% Efficiency in Organic Solar Cells.

              A new polymer donor (PBDB-T-SF) and a new small molecule acceptor (IT-4F) for fullerene-free organic solar cells (OSCs) were designed and synthesized. The influences of fluorination on the absorption spectra, molecular energy levels, and charge mobilities of the donor and acceptor were systematically studied. The PBDB-T-SF:IT-4F-based OSC device showed a record high efficiency of 13.1%, and an efficiency of over 12% can be obtained with a thickness of 100-200 nm, suggesting the promise of fullerene-free OSCs in practical applications.
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                Author and article information

                Journal
                ACS Omega
                ACS Omega
                ao
                acsodf
                ACS Omega
                American Chemical Society
                2470-1343
                02 September 2020
                15 September 2020
                : 5
                : 36
                : 23039-23052
                Affiliations
                []Department of Applied Chemistry, Government College University , Faisalabad 38000, Pakistan
                []Department of Chemistry, Khwaja Fareed University of Engineering & Information Technology , Rahim Yar Khan 64200, Pakistan
                [§ ]Chemistry Department, Faculty of Science, King Abdulaziz University , P.O. Box 80203, Jeddah 21589, Saudi Arabia
                []Center of Excellence for Advanced Materials Research (CEAMR), King Abdulaziz University , P.O. Box 80203, Jeddah 21589, Saudi Arabia
                []Department of Chemistry, University of Sahiwal , Sahiwal 57000, Pakistan
                [# ]Department of Physics, Khwaja Fareed University of Engineering & Information Technology , Rahim Yar Khan 64200, Pakistan
                []Department of Chemistry, University of Sargodha , Sargodha 40100, Pakistan
                []Institute of Advanced Research Studies in Chemical Sciences, University of Sindh , Hosho Road, Jamshoro Sindh 76080, Pakistan
                []Department of Chemistry, University of Okara , Okara 56300, Pakistan
                Author notes
                Article
                10.1021/acsomega.0c02766
                7495771
                32954154
                cb5a3551-dcf9-4600-9d09-b5a3ef005d9e
                Copyright © 2020 American Chemical Society

                This is an open access article published under an ACS AuthorChoice License, which permits copying and redistribution of the article or any adaptations for non-commercial purposes.

                History
                : 11 June 2020
                : 14 August 2020
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