Molecular engineering of bicarbazole-based donor molecules with remarkable photovoltaic parameters for organic solar cells

Maqsood, Nimra; Asif, Areeba; Ans, Muhammad; Hameed, Qudsia Sehar; Elmushyakhi, Abraham; Shawky, Ahmed M.; Hossain, Ismail; Iqbal, Javed

doi:10.1016/j.ijleo.2023.170818

Cited by 12 publications

(3 citation statements)

References 81 publications

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“…In both phases, TZ1 exhibited the highest f . Lowe value of E x indicate higher CT and increased absorption, lead to improvement of PCE [56].…”

Section: Resultsmentioning

confidence: 99%

“…The dipole moment plays an important role to access the performance of OSCs, as it provides information about the solubility of compounds in various solvents, asymmetric distribution of charge, polarization, and distribution of atoms in molecules [56]. The highest dipole moment values show higher solubility of compounds in a polar‐solvent according to the principle ‘like‐dissolves‐like’ and cause increased CT.…”

Section: Resultsmentioning

confidence: 99%

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Computational modeling of oligothiophenes‐based donor molecules to boost optoelectronic attributes of organic solar cells

Mubarik,

Shafiq,

Arunkumar

et al. 2024

J Chinese Chemical Soc

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The computational modeling of seven oligothiophene‐based donor molecules (TZ1–TZ7) designed by acceptor modification at the terminal position of the literature molecule (TZR) were discussed for organic solar cells (OSCs). DFT simulations using B3LYP/def2svp levels were performed to study the optoelectronic, and PV properties of TZ1–TZ7. A range of essential aspects for efficient small donor molecules like open circuit voltages (VOC), excitation energy (Ex), dipole moment (μ), density of state (DOS), absorption maxima (λmax), transition density matrix (TDM), binding energy (Eb), and frontier molecular orbitals (FMOs) of TZ1–TZ7 and TZR have also been investigated. DOS and FMOs analysis revealed a reduced energy gap (Eg) and effective charge transfer (CT) in the TZ1–TZ7 molecules. The absorption spectra were examined using TD‐DFT. Due to smaller Eg, Eb, Ex, and higher λmax, μ, the TZ1–TZ7 molecules exhibit remarkable optoelectronic properties. The computed VOC (0.969–1.189) and fill factor (0.886–0.897) for TZ1–TZ7 lead to improved power conversion efficiency (PCE) ranging from 14.05% to 17.60%. All compounds are strongly recommended for fabricating efficient OSCs with excellent PV properties. The current work is a step towards environmentally friendly organic PV and will pave the way for future structural engineering research for the efficient material design of OSCs.

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“…In both phases, TZ1 exhibited the highest f . Lowe value of E x indicate higher CT and increased absorption, lead to improvement of PCE [56].…”

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Computational modeling of oligothiophenes‐based donor molecules to boost optoelectronic attributes of organic solar cells

Mubarik,

Shafiq,

Arunkumar

et al. 2024

J Chinese Chemical Soc

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show abstract

“…This chemical stability, which is directly related to the bandgap, is accompanied by a decrease in reactivity. However, the bandgap's inverse relationship with the softness of the molecule means that a narrow bandgap exhibits great softness and low stability, leading to significant charge transfer and enhanced compound reactivity [78][79][80]. Among all, BP6 has the lowest hardness value (1.0286 eV) and highest softness value (0.9722 eV) due to its smallest bandgap (2.06 eV) and proved to be holding efficient charge transfer capacity.…”

Section: Chemical Reactivity Parametersmentioning

confidence: 99%

Theoretically designing and evaluation of highly efficient small donor molecules for organic solar cells

Mubarik,

Shafiq,

Wang

et al. 2023

Preprint

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The development of High-efficiency photovoltaic devices are the need of time with increasing demand for energy. Herein, we designed seven small molecule donors (SMDs) with A-π-D-π-A backbones containing various acceptor groups for high-efficiency organic solar cells (OSCs). The molecular engineering was performed through substituting the acceptor group in the synthesized compound (BPR) with another highly efficient acceptor group to improve the photoelectric performance of the molecule. The photovoltaic, optoelectronic, and photophysical properties of the proposed compounds (BP1–BP7) were investigated in comparison to BPR using theoretical approaches (DFT and TD-DFT). The key element for effective OSCs is SMDs' red-shifted absorption. All molecules we designed have red-shifted absorption spectra. The modification of the acceptor fragment of the BPR resulted in a reduced HOMO-LUMO energy gap; thus, the designed compounds (BP1–BP7) had improved optoelectronic responses as compared with the BPR molecule. The various key factors are crucial for efficient SMDs such as exciton binding energy, frontier molecular orbitals (FMOs), absorption maximum (λmax), open circuit voltage (VOC), dipole moment (µ), excitation charge nobilities, and transition density matrix of (BPR, BP1‒BP7) have also been studied. High charge mobility is provided by low reorganizational energy (holes and electrons) values, and all the designed compounds were enhanced in this regard. Low excitation energies, large dipole moment, and high open-circuit voltage suggest that our proposed SMDs are appropriate for high-efficiency OSCs. The superiority of the envisioned molecules is also superior, to experimenters to anticipate future developments in extremely effective OSC devices.

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End-group modification in a fluorene-terminated efficient hole transport materials for organic and perovskite solar cells

Anwar,

Sharafat,

Ans

et al. 2024

Opt Quant Electron

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Molecular engineering of bicarbazole-based donor molecules with remarkable photovoltaic parameters for organic solar cells

Cited by 12 publications

References 81 publications

Computational modeling of oligothiophenes‐based donor molecules to boost optoelectronic attributes of organic solar cells

Computational modeling of oligothiophenes‐based donor molecules to boost optoelectronic attributes of organic solar cells

Theoretically designing and evaluation of highly efficient small donor molecules for organic solar cells

End-group modification in a fluorene-terminated efficient hole transport materials for organic and perovskite solar cells

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