Theoretical exploration of the molecular stacking and charge transfer mechanism of PBQx:Y6 OSCs

Liu, Qiuhua; Xiang, Chongchen; Wu, Qingxing; Zhou, Zaichun; Zou, Yingping; Liu, Wanqiang

doi:10.1016/j.surfin.2023.103767

Surfaces and Interfaces

2024

DOI: 10.1016/j.surfin.2023.103767

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Theoretical exploration of the molecular stacking and charge transfer mechanism of PBQx:Y6 OSCs

Qiuhua Liu,

Chongchen Xiang,

Qingxing Wu

et al.

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Cited by 3 publications

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Semiconductor Effect from Pd(II) Porphyrin Metal to Its Ligand in Photocatalytic N‐Dealkylation

Liao,

Gao,

Weng

et al. 2024

ChemSusChem

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In this work, four saddled Pd(II) porphyrins were developed as photocatalyst for N‐dealkylation of triethyl Rhodamine (TER) under visible light, and their catalytic ability was found to be negatively related to the out‐of‐plane of their macrocycles. Two important relationships involving the metalloporphyrins as catalyst were revealed: (1) a photoexcitative semiconductor effect between the 4dx2‐ᵧ2(Pd) and a2u(π) orbitals of Pd(II) porphyrin on the dealkylation. (2) a domino process from strap length, ring geometry, core deformation, d‐π gap variation, to photocatalytic activity. Two revelations imply a unidirectional electron transfer route from axial ligand, to central metal, to porphyrin ring based on photoexcitation and guide the design and development of complex photocatalysts, and their revelation is attributed to the acquisition of a series of Pd(II) porphyrins with continuous ring distortion. The findings help to understand the photocatalytic single electron transfer (SET)‐first mechanism based on metallic complex.

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Semiconductor Effect from Pd(II) Porphyrin Metal to Its Ligand in Photocatalytic N‐Dealkylation

Liao,

Gao,

Weng

et al. 2024

ChemSusChem

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Enhancing PCE above 16.03% via linker engineering of donor layer: A DFT study of binary all-small-molecule organic solar cells

Haider,

Hussain,

Kanwal

et al. 2024

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Multiscale computational analysis of the effect of end group modification on PM6:BTP-x OSCs performance

Wu,

Xiang,

Zhang

et al. 2024

J. Mater. Chem. C

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Theoretical exploration of the molecular stacking and charge transfer mechanism of PBQx:Y6 OSCs

Cited by 3 publications

References 61 publications

Semiconductor Effect from Pd(II) Porphyrin Metal to Its Ligand in Photocatalytic N‐Dealkylation

Semiconductor Effect from Pd(II) Porphyrin Metal to Its Ligand in Photocatalytic N‐Dealkylation

Enhancing PCE above 16.03% via linker engineering of donor layer: A DFT study of binary all-small-molecule organic solar cells

Multiscale computational analysis of the effect of end group modification on PM6:BTP-x OSCs performance

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