Theoretical studies of new iridium-based terpolymer donors for high-efficiency triplet-material-based organic photovoltaics: Incorporation of different iridium(III) complexes

Li, Shuangbao; Chen, Yang; Wang, Zian; Chen, Jie; Zhang, Jianpo; Nie, Jianhang; Duan, Ying-Chen; Geng, Yun; Su, Zhong‐Min

doi:10.1016/j.matchemphys.2023.127780

Cited by 3 publications

(2 citation statements)

References 62 publications

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“…79,80 A negative offset of the LUMO energy level creates a separation of positive and negative charges, which is essential for the functioning of a solar cell. 81…”

Section: Resultsmentioning

confidence: 99%

“…79,80 A negative offset of the LUMO energy level creates a separation of positive and negative charges, which is essential for the functioning of a solar cell. 81 Table 8 shows that our designed molecules DL1, DL5, DL6, and DL7 have higher V OC with values of 1.34, 1.45, 1.49, and 1.48 eV, respectively, in comparison to the V OC of R (1.18 eV). The remaining proposed acceptors also show signicant V OC , enough for electron transfer from the respective donors to the acceptors (DL1-DL7).…”

Section: Open Circuit Voltagementioning

confidence: 98%

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Effect of tailoring π-linkers with extended conjugation on the SJ-IC molecule for achieving high V_OC and improved charge mobility towards enhanced photovoltaic applications

Zubair,

Mahmood,

Waqas

et al. 2023

RSC Adv.

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“…79,80 A negative offset of the LUMO energy level creates a separation of positive and negative charges, which is essential for the functioning of a solar cell. 81…”

Section: Resultsmentioning

confidence: 99%

Section: Open Circuit Voltagementioning

confidence: 98%

Effect of tailoring π-linkers with extended conjugation on the SJ-IC molecule for achieving high V_OC and improved charge mobility towards enhanced photovoltaic applications

Zubair,

Mahmood,

Waqas

et al. 2023

RSC Adv.

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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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A Doublet State Palladium(I) N-Heterocyclic Carbene Complex as a Dopant and Stabilizer for Improved Photostability in Organic Solar Cells

El Astal-Quirós,

Carrarini,

Zarotti

et al. 2024

Energies

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The effect of doublet state metalloradical complex in a solar cell inside the common active layer poly(3-hexylthiophene)/[6,6]-phenyl-C61-butyric acid methyl ester (P3HT/PC60BM) is explored. In this work, it is demonstrated that the role of the bis-[1,3-bis-(2,6-diisopropylphenyl)-4,5-dichloroimidazol-2-ylidene]palladium(I) hexafluoridophosphate dopant, [Pd(IPrCl)2][PF6], is crucial because the presence of a stable unpaired electron in the molecule significantly improves the optoelectronic performance of the device. We f the optimal concentration of this molecule in the active layer and demonstrate that the presence of this additive in the active layer helps to significantly improve the morphology of the device. The improvements in optoelectronic and morphological parameters are associated with a remarkable increase in photocurrent generation due to more favorable mechanisms of charge separation at the donor/acceptor (D/A) interfaces of the active layer and reduced recombinations. Moreover, the presence of this additive improves the stability of the unencapsulated solar cell against photochemical degradation produced by sunlight.

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Theoretical studies of new iridium-based terpolymer donors for high-efficiency triplet-material-based organic photovoltaics: Incorporation of different iridium(III) complexes

Cited by 3 publications

References 62 publications

Effect of tailoring π-linkers with extended conjugation on the SJ-IC molecule for achieving high V_OC and improved charge mobility towards enhanced photovoltaic applications

Effect of tailoring π-linkers with extended conjugation on the SJ-IC molecule for achieving high V_OC and improved charge mobility towards enhanced photovoltaic applications

A theoretical review of passivation technologies in perovskite solar cells

A Doublet State Palladium(I) N-Heterocyclic Carbene Complex as a Dopant and Stabilizer for Improved Photostability in Organic Solar Cells

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Theoretical studies of new iridium-based terpolymer donors for high-efficiency triplet-material-based organic photovoltaics: Incorporation of different iridium(III) complexes

Cited by 3 publications

References 62 publications

Effect of tailoring π-linkers with extended conjugation on the SJ-IC molecule for achieving high VOC and improved charge mobility towards enhanced photovoltaic applications

Effect of tailoring π-linkers with extended conjugation on the SJ-IC molecule for achieving high VOC and improved charge mobility towards enhanced photovoltaic applications

A theoretical review of passivation technologies in perovskite solar cells

A Doublet State Palladium(I) N-Heterocyclic Carbene Complex as a Dopant and Stabilizer for Improved Photostability in Organic Solar Cells

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Product

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Effect of tailoring π-linkers with extended conjugation on the SJ-IC molecule for achieving high V_OC and improved charge mobility towards enhanced photovoltaic applications

Effect of tailoring π-linkers with extended conjugation on the SJ-IC molecule for achieving high V_OC and improved charge mobility towards enhanced photovoltaic applications