Multidimensional modelling and designing of efficient small molecule acceptors for organic solar cells

Basha, Beriham; Sulaman, Muhammad; Elshahat, Sayed; Jafri, Hasnain Mehdi; Alrowaili, Z.A.; Al-Buriahi, M.S.; Janjua, Muhammad Ramzan Saeed Ashraf

doi:10.1016/j.mseb.2023.116618

Cited by 3 publications

(2 citation statements)

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“…Various molecular design strategies have been developed to tune the energy levels for easy charge transfer and improve OSC efficiency, such as end-capped modification, spacer insertion, and side-chain engineering. − The literature review reveals that the terminal acceptors’ transformation played an important role. , An efficient alteration of PC 70 BM by substituting a visible light-absorbing cyano vinylene-4-nitrophenyl segment for the methyl group resulted in CN-PC 70 BM. CN-PC 70 BM showed stronger absorption ranging from 350 to 550 nm with improved PCE up to 4.88% .…”

Section: Introductionmentioning

confidence: 99%

“… 17 − 20 The literature review reveals that the terminal acceptors’ transformation played an important role. 21 , 22 An efficient alteration of PC 70 BM by substituting a visible light-absorbing cyano vinylene-4-nitrophenyl segment for the methyl group resulted in CN-PC 70 BM. CN-PC 70 BM showed stronger absorption ranging from 350 to 550 nm with improved PCE up to 4.88%.…”

Section: Introductionmentioning

confidence: 99%

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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

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: Introductionmentioning

confidence: 99%

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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Quantum chemical study of symmetricalnon-fullerene acceptor chromophores for organic photovoltaics

Kacimi,

Ali,

Azaid

et al. 2024

Computational and Theoretical Chemistry

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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

Idrees,

ur-Rehman,

Waqas

et al. 2023

J. Comput. Biophys. Chem.

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In this study, seven new molecules (OA1–OA7) were introduced with the goal of enhancing the photovoltaic efficiency of solar cells. All these molecules were evaluated by using density functional theory (DFT). All the designed molecules have shorter band gap and higher values of [Formula: see text] than the reference. For confirming the charge mobility, the optoelectronic characterization has been carried out by densities of states (DOS), transition density matrix (TDM), molecular electrostatic potential (MEP) and reorganization energy. The [Formula: see text] values in designed molecules were also improved. The stability of designed molecules was also confirmed by the analysis of non-covalent interactions (NCIs). These results elaborate on the superiority of these novel-designed molecules over pre-existing (R) molecule as potential blocks for better organic solar cell applications.

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Multidimensional modelling and designing of efficient small molecule acceptors for organic solar cells

Cited by 3 publications

References 52 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

Quantum chemical study of symmetricalnon-fullerene acceptor chromophores for organic photovoltaics

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

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Multidimensional modelling and designing of efficient small molecule acceptors for organic solar cells

Cited by 3 publications

References 52 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

Quantum chemical study of symmetricalnon-fullerene acceptor chromophores for organic photovoltaics

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

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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