Charge transport materials for mesoscopic perovskite solar cells

Vasilopoulou, Maria; Soultati, Anastasia; Filippatos, Petros-Panagis; Yusoff, Abd. Rashid bin Mohd; Nazeeruddin, Mohammad Khaja; Palilis, Leonidas C.

doi:10.1039/d2tc00828a

Cited by 16 publications

(14 citation statements)

References 308 publications

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“…The maps of charge density difference (where the blue and yellow represent the charge depletion and accumulation, respectively) and planar-averaged charge density difference along the z -direction (the right column) for adsorbed MAPbI 3 /T5H-OMeDPA, MAPbI 3 /SM31, MAPbI 3 /SM32, and MAPbI 3 /SM33. The isosurface value is set to be 0.0001 e/Bohr …”

Section: Resultsmentioning

confidence: 99%

Interfacial and Molecular Engineering of a Helicene-Based Molecular Semiconductor for Stable and Efficient Perovskite Solar Cells

Sun

Long

2023

J. Phys. Chem. C

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Due to the attractive optoelectronic properties and extensive application in solar cells, the design of new helicene-type molecular semiconductors is of remarkable importance for development of high-efficiency hole-transporting materials (HTMs). In this work, three helicene HTMs are constructed on the basis of the molecular conformation of experimentally reported T5H-OMeDPA by replacing the thia[5]helicene unit with a more curved π-linker of dithia[6]helicene and considering the effects of fluorine substitution. The electronic and optical properties, hole transport, and interfacial property are studied with quantum chemistry methods, and the results show that new tailored HTMs perform much better than T5H-OMeDPA in terms of the calculated HOMO levels, hole mobility, optical adsorption, solubility and stability, interfacial stability, and hole transfer. The more stable HOMO levels of new HTMs (SM31–SM33) will be beneficial for the regulation of interfacial energy alignment. Importantly, the hole mobilities of the designed HTMs are also distinctly improved due to the enhanced electronic coupling and lowered hole reorganization energies. The fluorine substitution can clearly heighten the orbital overlapping via compact molecule packing. In the meantime, dithia[6]helicene can lower the reorganization energy although the more curved π-electron system often disturbs the intermolecular π–π stacking. Moreover, our results also reveal that additional Pb–S interactions can effectually promote the interface adsorption and hole extraction. In sum, our study shows the validity of fluorine substitution and introduces helicene with a more extended structure, and three potential helicene-type HTMs are proposed.

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Section: Resultsmentioning

confidence: 99%

Interfacial and Molecular Engineering of a Helicene-Based Molecular Semiconductor for Stable and Efficient Perovskite Solar Cells

Sun

Long

2023

J. Phys. Chem. C

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“…When 10 wt % pHEMA was added to the PbI 2 , the pores in the PbI 2 films (Figure d) were denser and larger as more pHEMA decomposed under heating. This appears to lead to the formation of pores in the MAPI films (Figure h), which affects the compactness of the MAPI films and is likely to affect charge transport in the film …”

Section: Resultsmentioning

confidence: 99%

“…This appears to lead to the formation of pores in the MAPI films (Figure 1h), which affects the compactness of the MAPI films and is likely to affect charge transport in the film. 65 Figure 2a shows the structure of a pHEMA-incorporated device. The introduction of pHEMA to the MAPI precursor may allow the polymer to penetrate the grain boundaries of the perovskite.…”

Section: Fabrication Of Dense Pbi 2 Porous Pbi 2 and Mapimentioning

confidence: 99%

Elucidating the Mechanism of Self-Healing in Hydrogel-Lead Halide Perovskite Composites for Use in Photovoltaic Devices

Zhao,

Flavell,

Aljuaid

et al. 2023

ACS Appl. Mater. Interfaces

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Since the emergence of organometal halide perovskite (OMP) solar cells, there has been growing interest in the benefits of incorporating polymer additives into the perovskite precursor, in terms of both photovoltaic device performance and perovskite stability. In addition, there is interest in the self-healing properties of polymer-incorporated OMPs, but the mechanisms behind these enhanced characteristics are still not fully understood. Here, we study the role of poly(2-hydroxyethyl methacrylate) (pHEMA) in improving the stability of methylammonium lead iodide (MAPI, CH3NH3PbI3) and determine a mechanism for the self-healing of the perovskite–polymer composite following exposure to atmospheres of differing relative humidity, using photoelectron spectroscopy. Varying concentrations of pHEMA (0–10 wt %) are incorporated into a PbI2 precursor solution during the conventional two-step fabrication method for producing MAPI. It is shown that the introduction of pHEMA results in high-quality MAPI films with increased grain size and reduced PbI2 concentration compared with pure MAPI films. Devices based on pHEMA-MAPI composites exhibit an improved photoelectric conversion efficiency of 17.8%, compared with 16.5% for a pure MAPI device. pHEMA-incorporated devices are found to retain 95.4% of the best efficiency after ageing for 1500 h in 35% RH, compared with 68.5% achieved from the pure MAPI device. The thermal and moisture tolerance of the resulting films is investigated using X-ray diffraction, in situ X-ray photoelectron spectroscopy (XPS), and hard XPS (HAXPES). It is found that exposing the pHEMA films to cycles of 70 and 20% relative humidity leads to a reversible degradation, via a self-healing process. Angle-resolved HAXPES depth-profiling using a non-destructive Ga Kα source shows that pHEMA is predominantly present at the surface with an effective thickness of ca. 3 nm. It is shown using XPS that this effective thickness reduces with increasing temperature. It is found that N is trapped in this surface layer of pHEMA, suggesting that N-containing moieties, produced during reaction with water at high humidity, are trapped in the pHEMA film and can be reincorporated into the perovskite when the humidity is reduced. XPS results also show that the inclusion of pHEMA enhances the thermal stability of MAPI under both UHV and 9 mbar water vapor pressure.

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“…9,10 While the efficiency of PSCs has met the requirements of commercialization, the long-term stability of devices is one of the urgent problems to be solved. 11 Various strategies, such as compositional engineering, 12 charge transport materials preparation, 13 application of UV lters, 14 and encapsulation methods, 15 have been introduced to enhance the stability of PSCs. Among them, the development of dopant-free HTMs provides an effective means to improve the long-term stability of devices.…”

Section: Introductionmentioning

confidence: 99%

Thermally stable inverted perovskite solar cells using an electropolymerized Zn-porphyrin film as a dopant-free hole-transporting layer

et al. 2023

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Charge transport materials for mesoscopic perovskite solar cells

Abstract: Organic–inorganic perovskite solar cells have achieved an impressive power conversion efficiency of up to 25.6% and 24.8%, respectively, for single and multijunction tandem architectures due to the huge progress made...

Cited by 16 publications

References 308 publications

Interfacial and Molecular Engineering of a Helicene-Based Molecular Semiconductor for Stable and Efficient Perovskite Solar Cells

Interfacial and Molecular Engineering of a Helicene-Based Molecular Semiconductor for Stable and Efficient Perovskite Solar Cells

Elucidating the Mechanism of Self-Healing in Hydrogel-Lead Halide Perovskite Composites for Use in Photovoltaic Devices

Thermally stable inverted perovskite solar cells using an electropolymerized Zn-porphyrin film as a dopant-free hole-transporting layer

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