Synergistic modification of end groups in Quinoxaline fused core-based acceptor molecule to enhance its photovoltaic characteristics for superior organic solar cells

Sadiq, Sonia; Waqas, Muhammad; Zahoor, Amna; Mehmood, Rana Farhat; Essid, Manel; Aloui, Zouhaier; Khera, Rasheed Ahmad; Akram, Sahar Javaid

doi:10.1016/j.jmgm.2023.108518

Cited by 28 publications

(9 citation statements)

References 60 publications

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“…Higher values of MPP and SDP represent a low degree of planarity. In another sense, the planarity of the molecules has an inverse relationship with the MPP and SDP values of the molecules. , The MPP value of RM is 0.20 Å, which implies that this molecule’s donor and acceptor regions are highly planar. Among the proposed molecules, AM1 represents the lowest MPP (0.354319 Å) and SDP (1.544146 Å) values due to the smaller –CN group in the terminal acceptors of these molecules.…”

Section: Resultsmentioning

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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Section: Resultsmentioning

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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“…Negative λ 2 represents an attractive force between the molecules. On the other hand, positive λ 2 represents the presence of repulsive forces . In Figure , the scattered graphs and density gradient isosurfaces of all the designed compounds are displayed.…”

Section: Rdg Analysismentioning

confidence: 99%

Boosting the Performance of Diketopyrrolopyrrole-Triphenylamine-Based Organic Solar Cells via π-Linker Engineering

Deka,

Kalita

2024

J. Phys. Chem. A

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The design and development of novel and efficient donor−π−acceptor (D−π−A) type conjugated systems has attracted substantial interest in the field of organic electronics owing to their intriguing properties. In this paper, we have designed seven new and efficient D−π−A type conjugated systems (M1−M7) by a variety of π-linkers with triphenylamine (TPA) as the electron donor and diphenyldiketopyrrolopyrrole (DPP) as the electron acceptor using density functional theory (DFT) formalism for organic solar cells (OSCs). The π-linker has been substituted between the donor and acceptor for efficient electron transfer. Here, our primary focus is on narrowing the highest occupied molecular orbital−lowest unoccupied molecular orbital gaps, electronic transition, charge transfer rate, reorganization energies, and the theoretical power conversion efficiencies (PCEs). Our study reveals that the designed compounds exhibit excellent charge transfer rates. The absorption properties of the compounds have been examined using the time-dependent density functional theory (TD-DFT) method. The TD-DFT study shows that compound M2 possesses the highest absorption maxima with a maximum bathochromic shift. For a better understanding of the electron transport process of our designed compounds, we have designed donor/acceptor (D/A) blends, and each of the developed blends (FREA/M1−M7) can encourage charge carrier separation. According to the photovoltaic performance of the D/A blends, compound FREA-M2, which has a theoretical PCE of 16.53%, is the most appealing choice for use in OSCs. We expect that by thoroughly examining the relationship between structure, characteristics, and performance, this work will serve as a roadmap for future research and development of TPA-DPP-based photovoltaic materials.

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“…Organic solar cells (OSCs) have gained prominence in power generation over the past few decades due to their higher mechanical flexibility, lower cost, lighter weight, and simplicity of processing in the form of solution. , The essential elements of OSCs include negative and positive electrodes, an electron and hole transportation layer, and an active layer of organic materials that act as incident light-absorbing materials . The bulk–heterojunction active layer formed by combining acceptor materials, exhibiting high electron affinity, with donor materials with a low ionization potential, appears to be the most effective active layer so far .…”

Section: Introductionmentioning

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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Synergistic modification of end groups in Quinoxaline fused core-based acceptor molecule to enhance its photovoltaic characteristics for superior organic solar cells

Cited by 28 publications

References 60 publications

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

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

Boosting the Performance of Diketopyrrolopyrrole-Triphenylamine-Based Organic Solar Cells via π-Linker Engineering

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

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Synergistic modification of end groups in Quinoxaline fused core-based acceptor molecule to enhance its photovoltaic characteristics for superior organic solar cells

Cited by 28 publications

References 60 publications

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

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

Boosting the Performance of Diketopyrrolopyrrole-Triphenylamine-Based Organic Solar Cells via π-Linker Engineering

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

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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