The Induced Adsorption of PbI2 Particles on the SnCl2-Sensitized TiO2 Surface

doi:10.6023/A24040124

Abstract

In recent years, perovskite solar cells have emerged as a bright star in the realm of renewable energy, capturing the attention of researchers and industry experts with their high conversion efficiencies, low costs, and exceptional flexibility. Despite these advantages, the Achilles' heel of perovskite solar cells lies in the delicate art of film preparation. The challenges inherent in this process, if not overcome, could potentially hinder the technology's march towards commercialization. This paper delves into a critical aspect of perovskite film formation—the deposition of the PbI₂ seed layer in the two-step synthesis of perovskite materials. The seed layer, serving as the cornerstone for the growth of the perovskite lattice, plays a decisive role in the ultimate performance of the solar cell. Inspired by the role of SnCl₂ in the silver mirror reaction, this paper proposes the use of an SnCl₂ sensitization layer to enhance the adsorption capacity of PbI₂ particles on TiO₂ substrates. To validate this hypothesis, we conducted a series of molecular dynamics simulations. These simulations provided a microscopic perspective on the deposition process, contrasting the adsorption and deposition behaviors of PbI₂ particles on pristine TiO₂ surfaces with those on TiO₂ surfaces pre-treated with SnCl₂. The findings indicated that the substrate sensitized with SnCl₂ could significantly reduce the energy of PbI₂ particles during the deposition process, facilitating their adsorption and deposition on the substrate. To further analyze the binding energies among SnCl₂, PbI₂, and TiO₂, additional simulations focused on their interactions. These simulations confirmed that SnCl₂ could act as an effective bridge, promoting a tighter bond between PbI₂ and TiO₂. Complementing the simulations, experimental validation was carried out through PbI₂ solution deposition. The resulting films, analyzed using scanning electron microscopy (SEM) and X-ray diffraction (XRD), confirmed the positive impact of the SnCl₂ sensitization layer on the quality of PbI₂ film deposition.

Key words: perovskite solar cells, film, "bridge" particles, induced adsorption

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Xinyu Wang, Xiongwen Xu. The Induced Adsorption of PbI₂ Particles on the SnCl₂-Sensitized TiO₂ Surface[J]. Acta Chimica Sinica, 2024, 82(8): 865-870.

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Fig. & Tab. 10

Figure 1. Comparison of the adsorption amounts of SnCl2 and PbI2 on the TiO2 substrate

Figure 2. As the number of deposited molecules increases, snapshots of the simulation results of PbI2 on both substrates

Figure 3. Statistical distribution of PbI2 particle counts

Figure 4. Trends in the energy of PbI2 during deposition

粒子对 (固定粒子-移动粒子)	总能量(×10^-20/J)	标准差
TiO₂-PbI₂	－8.106	±0.61
TiO₂-SnCl₂	－11.800	±0.39
SnCl₂-PbI₂	－22.229	±0.14
PbI₂-PbI₂	－22.979	±0.44

Table 1. Individual particle simulation results

Figure 5. Comparison of SEM images showing the influence of SnCl2 on deposited PbI2 films: (a) Untreated TiO2 substrate surface, (b) TiO2 substrate surface after sensitization with SnCl2, (c) PbI2 film deposited on normal substrate, (d) PbI2 film deposited on SnCl2-sensitized substrate, (e) EDS detection results. The testing error is 0.01%

Figure 6. Comparison of XRD spectra showing the influence of SnCl2 on deposited PbI2 films

Figure 7. The substrate model: (a) The TiO2 substrate without SnCl2 sensitized; (b) the TiO2 substrate with SnCl2 sensitized

原子类型	ε/(kcal•mol⁻¹)	σ/Å
O	0.06	3.93^[27]
Ti	0.017	2.8929^[27]
Pb	0.66	4.297^[27]
Sn	0.56	4.392^[28]
Cl	0.23	3.947^[28]
I	0.51	4.15^[29]

Table 2. The potential function parameters for each atom

Figure 8. Schematic of experimental steps: (a) Two-step coating for depositing perovskite films, (b) three-step coating for depositing perovskite films

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SnCl₂敏化的TiO₂表面对PbI₂粒子的诱导吸附

The Induced Adsorption of PbI₂ Particles on the SnCl₂-Sensitized TiO₂ Surface

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SnCl2敏化的TiO2表面对PbI2粒子的诱导吸附