Modified optoelectronic parameters by end-group engineering of A-D-A type non-fullerene-based small symmetric acceptors constituting IBDT core for high-performance photovoltaics

Majeed, Muhammad Irfan; Waqas, Muhammad; Mehmood, Rana Farhat; Alatawi, Naifa S.; Essid, Manel; Khera, Rasheed Ahmad

doi:10.1016/j.jpcs.2023.111495

Cited by 26 publications

(9 citation statements)

References 74 publications

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“…Higher values of the dihedral angles represent that molecules have 3D geometry with the least planarity . Smaller dihedral angle values will lead toward true structural planarity, which assists in charge transfer by conjugation and facilitates self-aggregation . The dihedral angle on the donor and terminal acceptor’s left and right sides is represented with Φ1 and Φ2, respectively.…”

Section: Resultsmentioning

confidence: 99%

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

Noor,

Waqas,

Shaban

et al. 2024

ACS Omega

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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 A 2 −D−A 1 −D−A 2 configuration-based molecules possess a lower band gap ranging from 1.95 to 2.21 eV compared to the pre-existing reference molecule (RW), which has a band gap of 2.23 eV. The modified molecules also exhibit higher λ max values ranging from 672 to 768 nm in the gaseous and 715− 839 nm in solvent phases, respectively, as compared to the (RW) molecule, which has λ max 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 (V oc ) 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 (RW) molecule as potential blocks for better organic solar cell applications.

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Section: Resultsmentioning

confidence: 99%

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

Noor,

Waqas,

Shaban

et al. 2024

ACS Omega

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“…Four distinct functionals, i.e., B3LYP, CAM-B3LYP, MPW1PW91, and ωB97XD were employed for the inspection of the optical behavior of reference ( IDTV-ThIC ) molecule at the 6-31G(d,p) basis set of density functional theory. Among these density functionals, the MPW1PW91 was opted for further analysis of molecules due to the closeness of results of MPW1PW91 functional with experimental results. − As cited in the literature, the experimentally obtained λ max of IDTV-ThIC lies at 669 nm . While the theoretically acquired λ max of IDTV-ThIC appeared at 728, 523, 676 , and 486 nm for B3LYP , CAM-B3LYP , MPW1PW91 , and ωB97XD functionals, respectively.…”

Section: Computational Methodologymentioning

confidence: 99%

Exploring the Electronic, Optical, and Charge Transfer Properties of A-D-A-Type IDTV-ThIC-Based Molecules To Enhance Photovoltaic Performance of Organic Solar Cells

Majeed,

Waqas,

Aloui

et al. 2023

ACS Omega

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“…This value lies in the range of single bond length L c−c (1.54 Å) and double bond length (1.34 Å), which is appropriate for the presence of significant conjugation in the molecule. 34 Therefore, it can be concluded that a substantial conjugation is present in AM1− AM6 molecules, leading to a prominent charge present within these molecules.…”

Section: Ground-state Geometrical Analysismentioning

confidence: 99%

High-Efficiency and Low-Energy-Loss Organic Solar Cells Enabled by Tuning the End Group Modification of the Terthiophene-Based Acceptor Molecules to Enhance Photovoltaic Properties

Rehman,

Hameed,

Khera

et al. 2023

ACS Omega

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In the current study, six nonfullerene small acceptor molecules were designed by end-group modification of terminal acceptors. Density functional theory calculations of all designed molecules were performed, and optoelectronic properties were computed by employing different functionals. Every constructed molecule has a significant bathochromic shift in the maximum absorption value (λ max ) except AM6. AM1−AM4 molecules represented a narrow band gap (E g ) and low excitation energy values. The AM1−AM4 and AM6 molecules have higher electron mobility. Comparing AM2 to the reference molecule reveals that AM2 has higher hole mobilities. Compared to the reference molecule, all compounds have excellent light harvesting efficiency values compared to AM1 and AM2. The natural transition orbital investigation showed that AM5 and AM6 had significant electronic transitions. The open-circuit voltage (V oc ) values of the computed molecules were calculated by combining the designed acceptor molecules with PTB7-Th. In light of the findings, it is concluded that the designed molecules can be further developed for organic solar cells (OSCs) with superior photovoltaic abilities.

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Modified optoelectronic parameters by end-group engineering of A-D-A type non-fullerene-based small symmetric acceptors constituting IBDT core for high-performance photovoltaics

Cited by 26 publications

References 74 publications

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

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

Exploring the Electronic, Optical, and Charge Transfer Properties of A-D-A-Type IDTV-ThIC-Based Molecules To Enhance Photovoltaic Performance of Organic Solar Cells

High-Efficiency and Low-Energy-Loss Organic Solar Cells Enabled by Tuning the End Group Modification of the Terthiophene-Based Acceptor Molecules to Enhance Photovoltaic Properties

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Modified optoelectronic parameters by end-group engineering of A-D-A type non-fullerene-based small symmetric acceptors constituting IBDT core for high-performance photovoltaics

Cited by 26 publications

References 74 publications

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

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

Exploring the Electronic, Optical, and Charge Transfer Properties of A-D-A-Type IDTV-ThIC-Based Molecules To Enhance Photovoltaic Performance of Organic Solar Cells

High-Efficiency and Low-Energy-Loss Organic Solar Cells Enabled by Tuning the End Group Modification of the Terthiophene-Based Acceptor Molecules to Enhance Photovoltaic Properties

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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

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