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

Hassan, Talha; Adnan, Muhammad; Hussain, Riaz; Hussain, Fakhar; Khan, Muhammad Usman

doi:10.1002/poc.4507

Cited by 17 publications

(2 citation statements)

References 38 publications

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“…By participating in compounds, these spacers and donors exhibit a crucial characteristic in the total charge density that is evident [70]. Table shows that the HOMO density is spread around the spacer (58.2%) and donor units (29.1) of BPR, whereas the LUMO density is spread on the spacer (47.9%) and side-chain units (41.0%) of the compound.…”

Section: Density Of Statesmentioning

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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Section: Density Of Statesmentioning

confidence: 99%

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

Mubarik,

Shafiq,

Wang

et al. 2023

Preprint

View full text Add to dashboard Cite

show abstract

“…Density functional theory (DFT) is a widely employed method for investigating the structure-functionperformance relationship of passivators in PSCs due to its computational efficiency and acceptable accuracy [20][21][22][23][24][25][26] . In DFT, the exact form of exchange-correlation (XC) functional is unknown, necessitating approximations.…”

Section: Density Functional Theorymentioning

confidence: 99%

A theoretical review of passivation technologies in perovskite solar cells

Allen,

Kang,

Qian

et al. 2024

Energy Mater

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Perovskite solar cells have demonstrated remarkable progress in recent years. However, their widespread commercialization faces challenges arising from defects and environmental vulnerabilities, leading to limitations in energy conversion efficiency and device stability. To overcome these hurdles, passivation technologies have emerged as a promising avenue. These passivators are strategically applied at the interface between perovskite absorbers and charge transport layers to mitigate the adverse effects of defects and environmental factors. While prior reviews have predominantly focused on experimental observations, a comprehensive theoretical understanding of the passivators has been lacking. This review focuses on recent advancements in first-principles density functional theory studies that delve into the fundamental properties of passivators and their intricate interactions with perovskite materials and charge transport layers. By exploring the atomic-level roles of passivators, this review elucidates their impact on critical parameters such as open circuit voltage (Voc ), short circuit current density (Jsc ), fill factor, and the overall stability of perovskite solar cells. The synthesis of theoretical insights from these studies can serve as guidelines for the molecular design of passivators with the ultimate objective of advancing the commercialization of high-performance perovskite solar cells.

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Enhanced Performance via End‐Group Alteration of Benzodithiophene‐Based Donors for Organic Solar Cells: a Theoretical Study

Liu,

Yang,

2024

Chemistry An Asian Journal

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Donor in organic solar cells (OSCs) is essential for promoting charge transport and enhancing photoelectric conversion efficiency. In this work, five new donors M1‐M5 were designed by changing the end group to 3‐hexyl‐2,4‐dithiothiazolidine, dicyano‐hexylrhodanine, 1,1‐dicyanomethylene‐3‐indanone, 1,3‐indenedione and 1,1‐dicyano‐5,6‐difluoroindanone, respectively.The optoelectronic properties of the six donors and their interfacial properties with the well‐known acceptor Y6 were studied by density functional theory (DFT) and time‐dependent density functional theory (TD‐DFT). The calculation results show that the absorption ranges of M1‐M5 in the visible light region are expanded, the red shift degrees of M1 and M3 are obvious (73 nm, 63 nm), and the light absorption abilities are obviously improved. The hole migration efficiency of M2, M4 and M5 is improved, which is beneficial to improve the charge transfer efficiency. The proportion of charge transfer states at the M1/Y6 and M4/Y6 interfaces increased by 7.5% and 2.5%, respectively. Moreover, the charge transfer states generated at the M1/Y6 interface through the intermolecular electric field mechanism and hot exciton mechanism are more dominant. Our calculation results not only provide several potential small molecule donors for experimental synthesis, but also have certain reference value for understanding the charge transfer mechanism at the donor/acceptor (D/A) interface.

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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

Cited by 17 publications

References 38 publications

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

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

A theoretical review of passivation technologies in perovskite solar cells

Enhanced Performance via End‐Group Alteration of Benzodithiophene‐Based Donors for Organic Solar Cells: a Theoretical Study

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