Engineering bandgap of CsPbI3 over 1.7 eV with enhanced stability and transport properties

Xu, Shumao; Libanori, Alberto; Luo, Gan

doi:10.1016/j.isci.2021.102235

Cited by 34 publications

(22 citation statements)

References 72 publications

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“…The estimated value is higher than the reported bandgap of α-CsPbI 3 . 47,48 To calculate the band to band transition energy of CsPbI 3 NCs, we have recorded μ-PL characteristics shown in Figure 5(b). For the μ-PL measurement, CsPbI 3 NCs are excited with 532 nm continuous wave laser and the laser power is maintained at a very low intensity to avoid laser-induced sample heating and degradation.…”

Section: Resultsmentioning

confidence: 99%

Atomic-Scale Imaging and Nano-Scale Mapping of Cubic α-CsPbI₃ Perovskite Nanocrystals for Inverted Perovskite Solar Cells

Mahato

Ghorai

Mondal

et al. 2022

ACS Appl. Mater. Interfaces

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Colloidal synthesized cubic α-CsPbI 3 perovskite nanocrystals having a smaller lattice constant (a = 6.2315 Å) compared to the standard structure, and nanoscale mapping of their surfaces are reported to achieve superior photovoltaic performance under 45−55% humidity conditions. Atomic scale transmission electron microscopic images have been utilized to probe the precise arrangement of Cs, Pb, and I atoms in a unit cell of α-CsPbI 3 NCs, which is well supported by the VESTA structure. Theoretical calculation using density functional theory of our experimental structure reveals the realization of direct band to band transition with a lower band gap, a higher absorption coefficient, and stronger covalent bonding between the Pb and I atoms in the [PbI 6 ] 4− octahedral, as compared to reported standard structure. Nanoscale surface mapping using Kelvin probe force microscopy yielding contact potential difference (CPD) and conductive atomic force microscopy for current mapping have been employed on α-CsPbI 3 NCs films deposited on different DMSO doped PEDOT:PSS layers. The difference of CPD value under dark and light illumination suggests that the hole injection strongly depends on the interfaces with PEDOT:PSS layer. The carrier transport through grain interiors and grain boundaries in α-CsPbI 3 probed by the single-point c-AFM measurements reveal the excellent photosensitivity under the light conditions. Finally, inverted perovskite solar cells, employing α-CsPbI 3 NCs film as an absorber layer and PEDOT:PSS layer as a hole transport layer, have been optimized to achieve the highest power conversion efficiency of 10.6%, showing their potential for future earth abundant, low cost, and air stable inverted perovskite photovoltaic devices.

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Section: Resultsmentioning

confidence: 99%

Atomic-Scale Imaging and Nano-Scale Mapping of Cubic α-CsPbI₃ Perovskite Nanocrystals for Inverted Perovskite Solar Cells

Mahato

Ghorai

Mondal

et al. 2022

ACS Appl. Mater. Interfaces

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“…The E g results suggest that all local motifs, such as octahedral tilts, B off-centering, and Cs displacements (and gathered in the P networks), contribute collectively to the gap energy opening. Even though in all-inorganic MHPs the valence band maximum (VBM) consists of s and p orbitals from BX and the conduction band minimum (CBM) in p orbitals from B, ,− the strength of the SOC effect has shown an important factor for E g when local distortions are present in the structure…”

Section: Results and Discussionmentioning

confidence: 99%

Impact of the Polymorphism and Relativistic Effects on the Electronic Properties of Inorganic Metal Halide Perovskites

et al. 2022

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Recent finds have revealed in metal halide perovskites the presence of lower local symmetry contributions especially in the cubic phase in detriment to its high symmetry monomorphic structure (Pm-3m). We analyzed the impact of the polymorphic nature in CsBX 3 inorganic perovskites (B = Ge, Sn, Pb; X = Cl, Br, I) through first-principle calculations to show how the polymorphism contributes more to the material stability than their monomorphic counterparts. Distinct stability trends can be seen for each halogen and metal series, revealing the role of the (strong) spin−orbit coupling (SOC) on the stability throughout the Ge → Sn → Pb sequence from a set of local motif contributions, such as distortions on the octahedrons, relative tiltings, Cs displacement, and metal offcentering networks. The combination of relativistic quasiparticle correction and SOC provided accurate values of gap energies, showing that the experimental measurement is actually an average from structural local motif contributions. At the same time, given the absence of a prohibited transition, a blue shift in the UV−vis spectra was observed for all chemical compositions from high symmetry structure → polymorphic version. This result revealed that a high suppression of the total optical absorption can be avoided through the replacement of the toxic Pb by greener alternatives, especially CsSnX 3 and CsGeX 3 (X = Br and I), providing a potential perspective to the market of solar cell devices.

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“…Remarkably, the electrical resistivities of Mo 2 S 3 and Mo 2 S 3 @NiMo 3 S 4 decreased with reduced temperature, indicating that both of them are metallic. [ 45,46 ] Further characterization by UPS spectra at low energy onset regions of Mo 2 S 3 , NiMo 3 S 4 , and Mo 2 S 3 @NiMo 3 S 4 confirmed the metallic properties of Mo 2 S 3 and Mo 2 S 3 @NiMo 3 S 4 (Figure 2c).…”

Section: Resultsmentioning

confidence: 62%

Bimetal Modulation Stabilizing a Metallic Heterostructure for Efficient Overall Water Splitting at Large Current Density

Zhang

et al. 2022

Advanced Science

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Large current‐driven alkaline water splitting for large‐scale hydrogen production generally suffers from the sluggish charge transfer kinetics. Commercial noble‐metal catalysts are unstable in large‐current operation, while most non‐noble metal catalysts can only achieve high activity at low current densities <200 mA cm−2, far lower than industrially‐required current densities (>500 mA cm−2). Herein, a sulfide‐based metallic heterostructure is designed to meet the industrial demand by regulating the electronic structure of phase transition coupling with interfacial defects from Mo and Ni incorporation. The modulation of metallic Mo2S3 and in situ epitaxial growth of bifunctional Ni‐based catalyst to construct metallic heterostructure can facilitate the charge transfer for fast Volmer H and Heyrovsky H2 generation. The Mo2S3@NiMo3S4 electrolyzer requires an ultralow voltage of 1.672 V at a large current density of 1000 mA cm−2, with ≈100% retention over 100 h, outperforming the commercial RuO2||Pt/C, owing to the synergistic effect of the phase and interface electronic modulation. This work sheds light on the design of metallic heterostructure with an optimized interfacial electronic structure and abundant active sites for industrial water splitting.

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Engineering bandgap of CsPbI3 over 1.7 eV with enhanced stability and transport properties

Cited by 34 publications

References 72 publications

Atomic-Scale Imaging and Nano-Scale Mapping of Cubic α-CsPbI₃ Perovskite Nanocrystals for Inverted Perovskite Solar Cells

Atomic-Scale Imaging and Nano-Scale Mapping of Cubic α-CsPbI₃ Perovskite Nanocrystals for Inverted Perovskite Solar Cells

Impact of the Polymorphism and Relativistic Effects on the Electronic Properties of Inorganic Metal Halide Perovskites

Bimetal Modulation Stabilizing a Metallic Heterostructure for Efficient Overall Water Splitting at Large Current Density

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Engineering bandgap of CsPbI3 over 1.7 eV with enhanced stability and transport properties

Cited by 34 publications

References 72 publications

Atomic-Scale Imaging and Nano-Scale Mapping of Cubic α-CsPbI3 Perovskite Nanocrystals for Inverted Perovskite Solar Cells

Atomic-Scale Imaging and Nano-Scale Mapping of Cubic α-CsPbI3 Perovskite Nanocrystals for Inverted Perovskite Solar Cells

Impact of the Polymorphism and Relativistic Effects on the Electronic Properties of Inorganic Metal Halide Perovskites

Bimetal Modulation Stabilizing a Metallic Heterostructure for Efficient Overall Water Splitting at Large Current Density

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Atomic-Scale Imaging and Nano-Scale Mapping of Cubic α-CsPbI₃ Perovskite Nanocrystals for Inverted Perovskite Solar Cells

Atomic-Scale Imaging and Nano-Scale Mapping of Cubic α-CsPbI₃ Perovskite Nanocrystals for Inverted Perovskite Solar Cells