Strategies Toward End-group Engineering of Chrysene Core-based Non-fullerene Acceptors for High Performance Organic Solar Cells: A DFT Study

Idrees, Ayesha; ur-Rehman, Ateeq; Waqas, Muhammad; Shaban, Mohamed; Al-Saeedi, Sameerah I.; Alatawi, Naifa S.; Ibrahim, Mahmoud A. A.; Hasanin, Tamer H. A.; Hadia, N.M.A.; Khera, Rasheed Ahmad

doi:10.1142/s2737416523420097

Cited by 11 publications

(4 citation statements)

References 86 publications

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“…In the distinctive MEP maps, the red color suggests that the area has a negative potential with extreme electron existence. On the other hand, the green color exhibits the neutral zone, and the blue regions indicate the sites with a lower presence of electron concentration. , …”

Section: Resultsmentioning

confidence: 99%

“…On the other hand, the green color exhibits the neutral zone, and the blue regions indicate the sites with a lower presence of electron concentration. 70 , 71 …”

Section: Resultsmentioning

confidence: 99%

“…On the other hand, the green color exhibits the neutral zone, and the blue regions indicate the sites with a lower presence of electron concentration. 70,71 Figure 9 gives a pictorial representation of MEP plots of all studied molecules. On MEP maps, the oxygen atom emerges in dark red at the terminal acceptors, stipulating massive electron density in that particular zone.…”

Section: Molecular Electrostatic Potential (Mep)mentioning

confidence: 99%

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

Zulfiqar,

Akhter,

Waqas

et al. 2024

ACS Omega

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

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Section: Resultsmentioning

confidence: 99%

“…On the other hand, the green color exhibits the neutral zone, and the blue regions indicate the sites with a lower presence of electron concentration. 70 , 71 …”

Section: Resultsmentioning

confidence: 99%

Section: Molecular Electrostatic Potential (Mep)mentioning

confidence: 99%

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

Zulfiqar,

Akhter,

Waqas

et al. 2024

ACS Omega

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“…The dipole moment is vital in determining the orderliness, charge accommodation, charge separation, and solubility of the designed molecules in organic solvents. 88 The dipole moment of RW and W1–W7 molecules was calculated in both gaseous and solvent phases utilizing our aforementioned MPW1PW91 functional. The higher value of the dipole moment enhances the molecule’s ability to possess more electrons and self-assembly of molecules.…”

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

Sadiq,

Khera,

Tawfeek

et al. 2024

J of Physical Organic Chem

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

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Strategies Toward End-group Engineering of Chrysene Core-based Non-fullerene Acceptors for High Performance Organic Solar Cells: A DFT Study

Cited by 11 publications

References 86 publications

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

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

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

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

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Strategies Toward End-group Engineering of Chrysene Core-based Non-fullerene Acceptors for High Performance Organic Solar Cells: A DFT Study

Cited by 11 publications

References 86 publications

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

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

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

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

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Product

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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