Characterization of structural transitions and lattice dynamics of hybrid organic–inorganic perovskite CH3NH3PbI3*

Jin, Feng; Ji, Jian Ting; Xie, Chao; Wang, Yi Meng; He, Shu Na; Zhang, Lei; Yang, Zhao; Yan, Feng; Zhang, Qing Ming

doi:10.1088/1674-1056/28/7/076102

Cited by 10 publications

(5 citation statements)

References 28 publications

(31 reference statements)

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“…However, the Raman spectra of these pristine samples were partially obscured by broad emission from photoluminescence (PL) stray light, because of the much stronger PL signal of MAPbI 3 that can surpass even the best conventional semiconductors such as CdTe and GaAs under low-excitation conditions . Conflicting results for the intrinsic Raman spectrum of MAPbI 3 in the low-frequency region (below 300 cm –1 ) persist in the literature, ranging from a few barely resolved broad bands to multiple well-resolved peaks. − Except for the cases where the observed Raman modes are close to those well-known for PbI 2 , typically, the reported spectra exhibit poor repeatability in the literature, , especially in the resonance regime with above bandgap excitation, including the effects of both photocarrier generation and potential laser-induced heating. However, calculated Raman spectra for MAPbI 3 seem to exhibit well-resolved spectral features. − …”

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confidence: 99%

Domain Size, Temperature, and Time Dependence of Photodegradation in MAPbI₃ Probed by Raman Spectroscopy

Castaneda

Liu

et al. 2022

ACS Energy Lett.

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Organic–inorganic hybrid perovskites display remarkable photovoltaic properties, but instability arises from the material’s surface and photoexcitation. The photodegradation process of methylammonium lead triiodide (MAPbI3) investigated with above bandgap excitation Raman spectroscopy displays two stages of structural change in polycrystalline films of varying domain sizes and a single crystal. Subtle surface changes occur below an excitation density threshold; PbI2 formation scales linearly above this threshold in thin films. However, the rate of change with excitation density increases with more grain surfaces. Whereas with a moderate level of heating into the cubic phase, accelerated photodegradation occurs in a single crystal. From experimental kinetic modeling, PbI2 nuclei on the surface grow until they meet in the polycrystalline films, proceeding one-dimensionally inward from the surface. These results suggest that the surface acts as a location for photogenerated carrier accumulation, leading to degradation and PbI2 formation.

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confidence: 99%

Domain Size, Temperature, and Time Dependence of Photodegradation in MAPbI₃ Probed by Raman Spectroscopy

Castaneda

Liu

et al. 2022

ACS Energy Lett.

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“…On the other hand, several reports show that in inorganic systems, the volumetric thermal expansion, from very low temperatures to room temperature, is smaller than that in molecular crystals, typically less than 1%. − Notably, there has been a recent report of thermal expansion in hybrid organic–inorganic CH 3 NH 3 PbI 3 (MAPbI 3 ) perovskites, which exhibit a volumetric expansion of 4.6% from 15 to 300 K . Furthermore, a volumetric thermal expansion of 3.7% has been reported for 2D chiral perovskites (R/S-MBA) 2 PbI 4 , over a temperature range of 90–360 K .…”

Section: Resultsmentioning

confidence: 99%

“…62 For example, in the case of structural parameters and energies of molecular crystals, the volumes can decrease on average by approximately 5% due to thermal effects addressed in the range of 2−295 K. 63 On the other hand, several reports show that in inorganic systems, the volumetric thermal expansion, from very low temperatures to room temperature, is smaller than that in molecular crystals, typically less than 1%. 64−68 Notably, there has been a recent report of thermal expansion in hybrid organic−inorganic CH 3 NH 3 PbI 3 (MAPbI 3 ) perovskites, which exhibit a volumetric expansion of 4.6% from 15 to 300 K. 69 Furthermore, a volumetric thermal expansion of 3.7% has been reported for 2D chiral perovskites (R/S-MBA) 2 PbI 4 , over a temperature range of 90−360 K. 70 Thus, it appears that in hybrid compounds, the inorganic framework plays a role in preventing thermal expansion, where the interconnections of inorganic octahedra constrain the expansion of organic molecules.…”

Section: Role Of the Vdw Corrections In The Equilibrium Structuresmentioning

confidence: 99%

Decoding Van der Waals Impact on Chirality Transfer in Perovskite Structures: Density Functional Theory Insights

González,

Besse,

Lima

et al. 2024

J. Chem. Inf. Model.

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Chiral organic−inorganic perovskites exhibit unique physicochemical properties driven by the symmetry of monovalent organic cations. However, an atomistic understanding of how chiral cations transfer their chirality to the inorganic framework and the role played by van der Waals (vdW) interactions in this process is still incomplete. In this work, we report a theoretical investigation, based on density functional theory calculations within the Perdew−Burke− Ernzerhof (PBE) formulation for the exchange−correlation functional, into the role of the vdW interactions in the chirality transfer process. For that, we selected several vdW corrections, namely, Grimme (D2, D3, D3(BJ)), Tkatchenko− Scheffler (TS, TS+SCS, TS+HSI), density-dependent energy correction (dDsC), and many-body scattering (MBD) energy method correction. For the chiral perovskite systems, we selected a set of chiral organic−inorganic perovskites with several dimensions, namely, from zero-dimensional to three-dimensional, each having enantiomers with R and S configurations. Based on a statistical treatment of the relative errors of all lattice parameters with respect to experimental data, we found that D3, D3(BJ), TS, TS+SCS, TS+HSI, and MBD vdW are the most accurate corrections to describe the equilibrium structural properties of chiral perovskites using the PBE method. We identify chirality-induced sequential asymmetries of distorted octahedrons and propose angular descriptors to quantify them, where the orientations of these distortions depend on the R or S nature of the chiral cations. Furthermore, we demonstrate the importance of accurate vdW interactions in precisely describing these asymmetric distortions. By means of binding energies and charge-transfer analysis, we show that the impact of vdW corrections on the charge distribution leads to a subtle strengthening of hydrogen bonds between chiral cations and inorganic octahedra, resulting in an increase in the binding energy. Finally, we identified that the Rashba−Dresselhaus effect in two-dimensionality is refined by vdW interactions.

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“…The MAPbI 3 can react with the water and dissolve into CH 3 NH 3 and PbI 2 , which induces the decrease of absorption intensity across the visible light and a distinct change of the crystal structure. [14,15] More and more researchers give their smart efforts to develop perovskite materials with strong moisture resistance. Lu et al implemented a series of calculations to demonstrate an effective strategy to develop perovskite materials with no or a minor photo-striction effect.…”

Section: Introductionmentioning

confidence: 99%

Enhancing the photo-luminescence stability of CH₃NH₃PbI₃ film with ionic liquids

Ding

Wazir

et al. 2022

Chinese Phys. B

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The methylammonium lead triiodide (CH3NH3PbI3)-based perovskite shows a great alluring prospect in areas of solar cells, lasers, photodetectors, and light emitting diodes owing to their excellent optical and electrical advantages. However, it is very sensitive to the surrounding oxygen and moisture, which limits its development seriously. It is urgent to spare no effort to enhance its optical and electrical stability for further application. In this paper, we synthesize the MAPbI3 perovskite film on the glass substrate with/without the ionic liquid (IL) of 1-Butyl-3-methylimidazolium tetrafluoroborate (BMIMBF4) by a simple two-step sequential solution method. The additive of BMIMBF4 can improve the quality of crystal structure. Moreover, the photo-luminescence (PL) intensity of MAPbI3 film with BMIMBF4 is much stronger than the pure MAPbI3 film after a week in the air, which is almost ten-fold of the pure one. Meanwhile, under the illumination of 405-nm continuous wave (CW) laser, the fluorescent duration of the MAPbI3 film with BMIMBF4 is approximately 2.75 min, while the pure MAPbI3 film is only about 6 s. In fact, ionic liquid of BMIMBF4 in the perovskite film plays a role of passivation, which prevents the dissolution of MAPbI3 into CH3NH3 and PbI2 and thus enhances the stability of environment. In addition, the ionic liquid of BMIMBF4 possesses high ionic conductivity, which accelerates the electron transport, so it is beneficial for the perovskite film in the areas of solar cells, photodetectors, and lasers. This interesting experiment provides a promising way to develop the perovskite’s further application.

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Characterization of structural transitions and lattice dynamics of hybrid organic–inorganic perovskite CH₃NH₃PbI₃*

Cited by 10 publications

References 28 publications

Domain Size, Temperature, and Time Dependence of Photodegradation in MAPbI₃ Probed by Raman Spectroscopy

Domain Size, Temperature, and Time Dependence of Photodegradation in MAPbI₃ Probed by Raman Spectroscopy

Decoding Van der Waals Impact on Chirality Transfer in Perovskite Structures: Density Functional Theory Insights

Enhancing the photo-luminescence stability of CH₃NH₃PbI₃ film with ionic liquids

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Characterization of structural transitions and lattice dynamics of hybrid organic–inorganic perovskite CH3NH3PbI3*

Cited by 10 publications

References 28 publications

Domain Size, Temperature, and Time Dependence of Photodegradation in MAPbI3 Probed by Raman Spectroscopy

Domain Size, Temperature, and Time Dependence of Photodegradation in MAPbI3 Probed by Raman Spectroscopy

Decoding Van der Waals Impact on Chirality Transfer in Perovskite Structures: Density Functional Theory Insights

Enhancing the photo-luminescence stability of CH3NH3PbI3 film with ionic liquids

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Characterization of structural transitions and lattice dynamics of hybrid organic–inorganic perovskite CH₃NH₃PbI₃*

Domain Size, Temperature, and Time Dependence of Photodegradation in MAPbI₃ Probed by Raman Spectroscopy

Domain Size, Temperature, and Time Dependence of Photodegradation in MAPbI₃ Probed by Raman Spectroscopy

Enhancing the photo-luminescence stability of CH₃NH₃PbI₃ film with ionic liquids