A comparative study of PffBT4T-2OD/EH-IDTBR and PffBT4T-2OD/PC71BM organic photovoltaic heterojunctions

Bai, Rui‐Rong; Zhang, Cai‐Rong; Liu, Zi‐Jiang; Lu, Xiao-Juan; Wu, Yi-nan; Chen, Yuhong; Chen, Hongshan

doi:10.1016/j.jphotochem.2021.113225

Cited by 10 publications

(5 citation statements)

References 77 publications

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“…Meanwhile, because the alkyl side chains that are longer than methyl only affect the morphology of the active layer, and cannot significantly impact on charge transport and other electronic properties, 32,33 the alkyl side chain substitutions of donors and acceptors were used in many works to reduce the computational cost. 23,31,34,35 Therefore, the alkyl side chains in PM6, IM-4F, IT-4F and IO-4F were substituted with the methyl groups in the interface model PM6:IM-4F, PM6:IT-4F, and PM6:IO-4F complexes.…”

Section: Methodsmentioning

confidence: 99%

“…The optimally tuned screened range separated hybrid (OTSRSH) functional combined with PCM shows excellent performance in description of energy level alignment and excitation properties of OPV systems. 35,41–43 The range separation parameters were optimized according to ionization potential, electron affinity, and charge transfer energies. The type of OTSRSH functional used in this work is LC-PBE functional, and the basis set is also CEP-121G*.…”

Section: Methodsmentioning

confidence: 99%

“…The details of calculating the dielectric constant and tuning the range separation parameter ω have been reported in our previous work. 23,34,35 The excitation properties of the molecules of PM6, IM-4F, IT-4F and IO-4F, as well as their complexes, were calculated by the time-dependent density functional theory (TDDFT) method.…”

Section: Methodsmentioning

confidence: 99%

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Molecular tuning of non-fullerene electron acceptors in organic photovoltaics: a theoretical study

Zhang

et al. 2022

New J. Chem.

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Section: Methodsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

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Molecular tuning of non-fullerene electron acceptors in organic photovoltaics: a theoretical study

Zhang

et al. 2022

New J. Chem.

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“…Overall, a higher value of λ h and lower λ e is found in all designed IBRD1 – IBRD6 molecules, this making them excellent candidates for electron mobility and appealing acceptors for OSCs. Previosuly, heterojunction interface models with nonfullerene acceptors show better light harvesting capability and intramolecular charge transfer properties along with lower burn-in degradation 67 , 68 .…”

Section: Resultsmentioning

confidence: 99%

Molecular engineering of indenoindene-3-ethylrodanine acceptors with A2-A1-D-A1-A2 architecture for promising fullerene-free organic solar cells

Khalid

Momina

Imran

et al. 2021

Sci Rep

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Considering the increased demand and potential of photovoltaic devices in clean, renewable electrical and hi-tech applications, non-fullerene acceptor (NFA) chromophores have gained significant attention. Herein, six novel NFA molecules IBRD1–IBRD6 have been designed by structural modification of the terminal moieties from experimentally synthesized A2-A1-D-A1-A2 architecture IBR for better integration in organic solar cells (OSCs). To exploit the electronic, photophysical and photovoltaic behavior, density functional theory/time dependent-density functional theory (DFT/TD-DFT) computations were performed at M06/6-311G(d,p) functional. The geometry, electrical and optical properties of the designed acceptor molecules were compared with reported IBR architecture. Interestingly, a reduction in bandgap (2.528–2.126 eV), with a broader absorption spectrum, was studied in IBR derivatives (2.734 eV). Additionally, frontier molecular orbital findings revealed an excellent transfer of charge from donor to terminal acceptors and the central indenoindene-core was considered responsible for the charge transfer. Among all the chromophores, IBRD3 manifested the lowest energy gap (2.126 eV) with higher λmax at 734 and 745 nm in gaseous phase and solvent (chloroform), respectively due to the strong electron-withdrawing effect of five end-capped cyano groups present on the terminal acceptor. The transition density matrix map revealed an excellent charge transfer from donor to terminal acceptors. Further, to investigate the charge transfer and open-circuit voltage (Voc), PBDBT donor polymer was blended with acceptor chromophores, and a significant Voc (0.696–1.854 V) was observed. Intriguingly, all compounds exhibited lower reorganization and binding energy with a higher exciton dissociation in an excited state. This investigation indicates that these designed chromophores can serve as excellent electron acceptor molecules in organic solar cells (OSCs) that make them attractive candidates for the development of scalable and inexpensive optoelectronic devices.

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“…32 Meanwhile, since the alkyl side chains longer than methyl only affect the morphology of active layers in OSCs, they cannot significantly have an impact on their electronic structures and properties, 33,34 and side chain substitution is used in the construction of complexes in many works to reduce computational costs. 35–37 Therefore, in this work, the side chains of the donor and acceptor are replaced with methyl groups in the PM6:NFA complexes.…”

Section: Methodsmentioning

confidence: 99%

Modulating the organic photovoltaic properties of non-fullerene acceptors by molecular modification based on Y6: a theoretical study

Zhang,

Yu,

Zhang

et al. 2023

Phys. Chem. Chem. Phys.

Self Cite

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A comparative study of PffBT4T-2OD/EH-IDTBR and PffBT4T-2OD/PC71BM organic photovoltaic heterojunctions

Cited by 10 publications

References 77 publications

Molecular tuning of non-fullerene electron acceptors in organic photovoltaics: a theoretical study

Molecular tuning of non-fullerene electron acceptors in organic photovoltaics: a theoretical study

Molecular engineering of indenoindene-3-ethylrodanine acceptors with A2-A1-D-A1-A2 architecture for promising fullerene-free organic solar cells

Modulating the organic photovoltaic properties of non-fullerene acceptors by molecular modification based on Y6: a theoretical study

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