First determination of the valence band dispersion of CH3NH3PbI3hybrid organic–inorganic perovskite

Lee, Min‐I; Barragán, Ana; Nair, Maya Narayanan; Jacques, Vincent; Bolloc’h, D. Le; Fertey, Pierre; Jemli, Khaoula; Lédée, Ferdinand; Trippé‐Allard, Gaëlle; Deleporte, Emmanuelle; Taleb‐Ibrahimi, A.; Tejeda, Antonio

doi:10.1088/1361-6463/aa71e7

Cited by 38 publications

(48 citation statements)

References 54 publications

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“…Moreover, the weak and diffused LEED spots gradually became more intense and sharper when decreasing the temperature to 250 K (marked with red arrows), indicating a phase transition from a cubic phase to a tetragonal phase since the square lattice with lattice constant 8.86(±0.10) Å at 250 K, agrees well with the value of the shorter axis ( a = c = 8.80 Å) of the tetragonal phase at 200 K . Here, it is necessary to emphasize that in our measurement showing two coexisting phases, the temperature range is different from the one used by Lee et al who measured at 200 K and only found a tetragonal phase (see ref. ).…”

Section: Summarized Parameters Of Various Experimental and Calculatedsupporting

confidence: 91%

“…Here, it is necessary to emphasize that in our measurement showing two coexisting phases, the temperature range is different from the one used by Lee et al who measured at 200 K and only found a tetragonal phase (see ref. ). These differences in temperatures could explain the different band structure results, as shown later in this study.…”

Section: Summarized Parameters Of Various Experimental and Calculatedmentioning

confidence: 62%

“…In these maps along the ΓM direction, it is clearly visible that in contrast to results from Lee et al the top valence band has an E B − k ‖ dispersion with a maximum at the M point and at E B = 1.50 eV. Furthermore, this band dispersion cannot be fitted with a simple cosine curve, as it features a relatively flat region around Γ, demonstrating a failure of the tight‐binding approximation.…”

Section: Summarized Parameters Of Various Experimental and Calculatedmentioning

confidence: 74%

“…In contrast to the boost of device performance development, however, experimental evidence of its valence band structure, which determines the effective charge carrier mass as well as the above‐described fundamental physical parameters, is still missing. Recently, angle‐resolved photoelectron spectroscopy (ARPES) has been performed on CH 3 NH 3 PbI 3 single crystals by Lee et al However, the most important top valence band did not show a discernible dispersion in contradiction to theory, which is not discussed by the authors. We assume that this is due to the relatively high photon energy (74 eV < hν < 200 eV) they used.…”

Section: Summarized Parameters Of Various Experimental and Calculatedmentioning

confidence: 99%

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Band Dispersion and Hole Effective Mass of Methylammonium Lead Iodide Perovskite

et al. 2018

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Solar cells incorporating organic–inorganic perovskites, especially methylammonium lead iodide (CH3NH3PbI3), have recently shown remarkable performances and therefore attracted wide interest. For understanding the origin of the high performance, the effective charge carrier masses of CH3NH3PbI3 are critical. However, reliable experimental data on its electronic band structure, which determines the effective mass, is yet to be provided. Here, the electronic structure of CH3NH3PbI3 single crystals is studied by using angle‐resolved photoelectron spectroscopy on cleaved crystal surfaces after characterizing the surface structure by low‐energy electron diffraction. Coexisting cubic and tetragonal phases of CH3NH3PbI3 are found in diffraction patterns. Moreover, a clear band dispersion of the top valence band is observed along directions parallel to different high‐symmetry points of the cubic structure, in consistence with theoretical calculations. Based on these values, the effective hole mass is then estimated to be 0.24(±0.10)m0 around the M point and 0.35(±0.15)m0 around the X point, which are significantly lower than in organic semiconductors. These results reveal the physical origin of the high performance of solar cells incorporating perovskite materials compared to pure organic semiconductors.

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Section: Summarized Parameters Of Various Experimental and Calculatedsupporting

confidence: 91%

Section: Summarized Parameters Of Various Experimental and Calculatedmentioning

confidence: 62%

Section: Summarized Parameters Of Various Experimental and Calculatedmentioning

confidence: 74%

Section: Summarized Parameters Of Various Experimental and Calculatedmentioning

confidence: 99%

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Band Dispersion and Hole Effective Mass of Methylammonium Lead Iodide Perovskite

et al. 2018

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“…a photon energy dependent study, using angle resolved photoemission. 80 From the Lee et al study the bulk band character of the top of the valence band was established. This conclusion was confirmed by resonant photoemission spectroscopy, in combination with theory, to show that indeed the valence band is dominated by Pb-Br hybridized bulk bands refuting the notion that the top of the 5 valence band is dominated by surface bands.…”

Section: Introductionmentioning

confidence: 99%

Rotationally Free and Rigid Sublattices of the Single Crystal Perovskite CH₃NH₃PbBr₃ (001): The Case of the Lattice Polar Liquid

et al. 2018

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The dynamic motion, within the lattice of single crystal CH 3 NH 3 PbBr 3 (001) hybrid halide perovskite, was investigated using powder and single crystal x-ray diffraction, and x-ray photoemission spectroscopy. Single crystal x-ray diffraction studies indicate the methylammonium cation adopts multiple orientations within the crystal, at room temperature, evidence of a disordered methylammonium sublattice within a rigid and ordered PbBr 3 matrix lattice. From the Br 3d 5/2 core level photoemission temperature dependence, an effective Debye temperature of 160 ± 22 K can be estimated, while the Pb 4f 7/2 core-level Debye-Waller factor plots suggest an effective Debye temperature of 202 ± 131 K, indicative of a very rigid lattice along the (001) direction. The combination of x-ray diffraction with temperature dependent x-ray photoemission spectroscopy for bromine and lead core level peaks support the characterization of CH 3 NH 3 PbBr 3 as a lattice polar liquid crystal, as CH 3 NH 3 PbBr 3 does not meet the criteria required for a ferroelectric material.

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Progress of Surface Science Studies on ABX₃‐Based Metal Halide Perovskite Solar Cells

Qiu

Ono

et al. 2019

Advanced Energy Materials

107

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ABX3 type metal halide perovskite solar cells (PSCs) have shown efficiencies over 25%, rocketing toward their theoretical limit. To gain the full potential of PSCs relies on the understanding of the device working mechanisms and recombination, the material quality, and the match of energy levels in the device stacks. In this review, the importance of designing PSCs from the viewpoint of surface/interface science studies is presented. For this purpose, recent case studies are discussed to demonstrate how probing of local heterogeneities (e.g., grains, grain boundaries, atomic structure, etc.) in perovskites by surface science techniques can help correlate material properties and PSC device performance. At the solar cell device level with active areas larger than millimeter scale, the ensemble average measurement techniques can characterize the overall average properties of perovskite films as well as their adjacent layers and provide clues to understand better the solar cell parameters. How generation and healing of electronic defects in perovskite films limit the device efficiency, reproducibility, and stability, and induce the time‐dependent transient behavior in the current‐voltage curves are also the central focus of this review. On the basis of these studies, strategies to further improve efficiency and stability, as well as reducing hysteresis are presented.

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First determination of the valence band dispersion of CH₃NH₃PbI₃hybrid organic–inorganic perovskite

Cited by 38 publications

References 54 publications

Band Dispersion and Hole Effective Mass of Methylammonium Lead Iodide Perovskite

Band Dispersion and Hole Effective Mass of Methylammonium Lead Iodide Perovskite

Rotationally Free and Rigid Sublattices of the Single Crystal Perovskite CH₃NH₃PbBr₃ (001): The Case of the Lattice Polar Liquid

Progress of Surface Science Studies on ABX₃‐Based Metal Halide Perovskite Solar Cells

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First determination of the valence band dispersion of CH3NH3PbI3hybrid organic–inorganic perovskite

Cited by 38 publications

References 54 publications

Band Dispersion and Hole Effective Mass of Methylammonium Lead Iodide Perovskite

Band Dispersion and Hole Effective Mass of Methylammonium Lead Iodide Perovskite

Rotationally Free and Rigid Sublattices of the Single Crystal Perovskite CH3NH3PbBr3 (001): The Case of the Lattice Polar Liquid

Progress of Surface Science Studies on ABX3‐Based Metal Halide Perovskite Solar Cells

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Product

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First determination of the valence band dispersion of CH₃NH₃PbI₃hybrid organic–inorganic perovskite

Rotationally Free and Rigid Sublattices of the Single Crystal Perovskite CH₃NH₃PbBr₃ (001): The Case of the Lattice Polar Liquid

Progress of Surface Science Studies on ABX₃‐Based Metal Halide Perovskite Solar Cells