Environmentally compatible
            <scp>3‐dimensional star‐shaped</scp>
            donor materials for efficient organic solar cells

Hussain, Riaz; Adnan, Muhammad; Irshad, Zobia; Muhammad, Shabbir; Khan, Muhammad Usman; Lim, Jongchul

doi:10.1002/er.8617

Cited by 26 publications

(10 citation statements)

References 45 publications

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“…In contrast, the LUMO charging density across all the studied molecules (R and SA1–SA5) is noted to be partially spread in the central core unit and high density in end‐cap acceptors. Among all the proposed molecules, the HOMO level value is lower as compared with the R molecule value, showing excellent charge transfer and electrical conductivity in these designed molecules 27–30 . Thus, these designed molecules (SA1–SA5) may be a reliable source of a high PCE value.…”

Section: Resultsmentioning

confidence: 94%

“…Among all the proposed molecules, the HOMO level value is lower as compared with the R molecule value, showing excellent charge transfer and electrical conductivity in these designed molecules. [27][28][29][30] Thus, these designed molecules (SA1-SA5) may be a reliable source of a high PCE value. So, these designed molecules may be efficient than the reference because of the increased charge transfer capacity.…”

Section: Frontier Molecular Orbitalmentioning

confidence: 99%

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Molecular engineering of Pyran‐fused acceptor–donor–acceptor‐type non‐fullerene acceptors for highly efficient organic solar cells—A density functional theory approach

Hassan

Adnan

Hussain

et al. 2023

J of Physical Organic Chem

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The end‐capped modification proves that it is an excellent attempt to improve the solar cells performances. Therefore, nowadays, many researchers are working to design new molecules for potential use in organic photovoltaics. Herein, we have modified new molecules (SA1–SA5) from the reference (R) for fullerene‐free solar cells. These novel molecules have lower excitation energy levels that make the easier excitation in the excited state. Additionally, SA1 to SA5 molecules exhibit excellent charge mobility due to the modification of an efficient core units. Geometric and physiochemical investigations indicate that the modeled molecules are beneficial for efficient organic solar cells. The estimation of frontier molecular orbitals analysis, reorganizational energy, photovoltaic characteristics, and charge transmission calculations was done using density functional theory calculations with B3LYP/6‐31G (d, p) basis set. Among all designed molecules, SA3 has emerged as the preferred choice because of its outstanding photovoltaic characteristics, which include a minimal bandgap of 2.03 eV and reorganization energy of electron and holes of 0.0095 and 0.0077 eV, correspondingly. The designed materials (SA1–SA5) displayed a high λ max values, that is, 693.54 nm (in gas) and 679.63 nm (in chloroform). This theoretical framework suggests that the required photovoltaic properties may be efficiently obtained by remodeling the new molecules.

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Section: Resultsmentioning

confidence: 94%

Section: Frontier Molecular Orbitalmentioning

confidence: 99%

Molecular engineering of Pyran‐fused acceptor–donor–acceptor‐type non‐fullerene acceptors for highly efficient organic solar cells—A density functional theory approach

Hassan

Adnan

Hussain

et al. 2023

J of Physical Organic Chem

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“…For V oc calculations, PC61BM was selected for effective electron injection from donor molecules to the acceptor (PC61BM). Research has shown that electron injection efficiency from the HOMO orbital of the donor molecule to the LUMO of the acceptor is maximized when the ELL values are between 0.2 and 1 eV . All of the proposed molecules had ELL in the highly competitive range of 0.42–0.95 eV except for a bit of divergence in the energies of AS1, AS3, and AS7, and their values are 1.25, 1.16, and 1.05 eV.…”

Section: Resultsmentioning

confidence: 98%

Molecular Engineering of Anthracene Core-Based Hole-Transporting Materials for Organic and Perovskite Photovoltaics

Shafiq,

Adnan,

Hussain

et al. 2023

ACS Omega

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Anthracene core-based hole-transporting material containing TIPs (triisopropylsilylacetylene) has been spotlighted as potential donors for perovskite solar cells (SCs) due to their appropriate energy levels, efficient hole transport capacity, high stability, and high power conversion efficiency. Herein, we have efficiently designed seven new highly conjugated A−B−D−C−D molecules (AS1−AS7) containing an anthracene core. We used end-capped modifications of donor units with acceptor units on one side and then theoretically characterized them for their appropriate use for SC applications. Modern quantum chemistry techniques have theoretically described the R (reference molecule) and developed (AS1−AS7) molecules. Moreover, the proposed (AS1−AS7) molecules are explored with density functional theory (DFT) and time-dependent density functional theory (TD-DFT) employing B3LYP/6-31G(d,p), and numerous parameters like photovoltaic, optical and electronic characteristics, frontier molecular orbital, excitation, binding and reorganization (λ e and λ h ) energies, open circuit voltage, light harvesting efficiency, transition density matrix, fill factor, and the density of states have been studied. End-capped modification causes a smaller band gap between the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO), higher UV−vis absorption maxima, tuned energy levels, lower binding and reorganizational (λ e and λ h ) energies, and larger V oc values in proposed (AS1−AS7) molecules than R. AS5 has a remarkable absorption maximum of 495.94 nm and a narrow optimal energy gap (E g ) of 1.46 eV. Furthermore, a complex study of AS5:PC61BM has revealed extraordinary charge shifting at the HOMO (AS5)−LUMO (PC 61 BM) interface. Our results suggested that newly developed anthracene core-based compounds (AS1− AS7) would be effective candidates with excellent photovoltaic and optoelectronic properties and could be employed in future organic and perovskite SC applications.

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“…LHE is significantly related to oscillator strength, ultimately affecting the production of short-circuit current ( J sc ). Thus, the efficiency of solar devices is highly influenced by their ability to harvest sunlight. , Equation was used to calculate the LHE of all currently studied molecules LHE = 1 − 10 − f where “ f ” corresponds to the oscillator strength in the solvent phase of molecules.…”

Section: Resultsmentioning

confidence: 99%

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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Environmentally compatible 3‐dimensional star‐shaped donor materials for efficient organic solar cells

Cited by 26 publications

References 45 publications

Molecular engineering of Pyran‐fused acceptor–donor–acceptor‐type non‐fullerene acceptors for highly efficient organic solar cells—A density functional theory approach

Molecular engineering of Pyran‐fused acceptor–donor–acceptor‐type non‐fullerene acceptors for highly efficient organic solar cells—A density functional theory approach

Molecular Engineering of Anthracene Core-Based Hole-Transporting Materials for Organic and Perovskite Photovoltaics

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

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