Theoretical insight into the optoelectronic properties of lead-free perovskite derivatives of Cs3Sb2X9 (X = Cl, Br, I)

Liu, Yu‐Liang; Yang, Chuan‐Lu; Yi, You‐Gen

doi:10.1007/s10853-018-3162-y

Cited by 51 publications

(41 citation statements)

References 48 publications

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“…As a result, the conduction band (CB) and valance band (VB) positions of g‐C 3 N 4 were located at −0.67 eV and +2.00 eV, respectively. [ 28,32,33 ] According to the literature, the CB and VB edges of Cs 3 Sb 2 Br 9 were calculated to be −0.46 eV and +2.14 eV, respectively (vs NHE, pH = 0). [ 34 ] Therefore, an interlaced energy band alignment could form between g‐C 3 N 4 and Cs 3 Sb 2 Br 9 , as shown in Figure 3b.…”

Section: Resultsmentioning

confidence: 99%

Constructing a Cs₃Sb₂Br₉/g‐C₃N₄ Hybrid for Photocatalytic Aromatic C(sp³)H Bond Activation

et al. 2021

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Utilizing halide perovskites for photocatalytic aromatic C(sp3)H bond activation remains a great challenge due to the serious recombination of photogenerated charge carriers and slow reaction dynamics of the materials themselves. Herein, a lead‐free perovskite‐based hybrid of Cs3Sb2Br9/g‐C3N4 nanosheet is constructed and applied for photocatalytic aromatic C(sp3)H bond activation, which shows enhanced photocatalytic performance. By introducing ultrathin g‐C3N4 nanosheets as the heterogeneous nucleation sites, size‐reduced and well‐dispersed Cs3Sb2Br9 nanocrystals can be obtained. The as‐formed close contact and high‐quality heterointerface between Cs3Sb2Br9 and g‐C3N4 provides pathways for fast charge transfer which is beneficial to improve the separation efficiency of photogenerated electron−hole pairs. Under visible light irradiation, the Cs3Sb2Br9/g‐C3N4 hybrid photocatalyst can effectively oxidize toluene toward benzaldehyde and benzyl alcohol with a total conversion rate of 8346.8 μmol g−1 h−1, which is 26.6‐ and 6.0‐fold that of pure g‐C3N4 and Cs3Sb2Br9, respectively. This work demonstrates the potential of all‐inorganic lead‐free halide perovskite‐based heterostructures for photocatalytic organic reactions.

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Section: Resultsmentioning

confidence: 99%

Constructing a Cs₃Sb₂Br₉/g‐C₃N₄ Hybrid for Photocatalytic Aromatic C(sp³)H Bond Activation

et al. 2021

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“…In this communication, we employed A 3 Sb 2 Br 9 perovskite nanoparticles (NPs) as a new photocatalyst into visible‐light‐driven photocatalytic C(sp 3 )−H bond activation, indicating that the photocatalytic activity is strongly related to the distortion of [SbBr 6 ] octahedron affected by A‐site cations. Theoretical calculation indicates that Cs 3 Sb 2 Br 9 exhibits suitable band structure (conduction band position: −3.98 V; valence band position: −6.58 V vs. vacuum) and obvious difference of mobilities between holes and electrons, implying high oxidation ability of its holes and high efficiency of charge separation. In our experiments, Cs 3 Sb 2 Br 9 NPs presented stable and efficient photocatalytic ability for toluene oxidation to benzaldehyde.…”

Section: Figurementioning

confidence: 99%

Revealing the A‐Site Effect of Lead‐Free A₃Sb₂Br₉ Perovskite in Photocatalytic C(sp³)−H Bond Activation

et al. 2020

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The lead‐free halide perovskite A3Sb2Br9 is utilized as a photocatalyst for the first time for C(sp3)−H bond activation. A3Sb2Br9 nanoparticles (A3Sb2Br9 NPs) with different ratios of Cs and CH3NH3 (MA) show different photocatalytic activities for toluene oxidation and the photocatalytic performance is enhanced when increasing the amount of Cs. The octahedron distortion caused by A‐site cations can change the electronic properties of X‐site ions and further affect the electron transfer from toluene molecules to Br sites. After the regulation of A‐site cations, the photocatalytic activity is higher with A3Sb2Br9 NPs than that with classic photocatalysts (TiO2, WO3, and CdS). The main active species involved in photocatalytic oxidation of toluene are photogenerated holes (h+) and superoxide anions (.O2−). The octahedron distortion by A‐site cations affecting photocatalytic activity remains unique and is also a step forward for understanding more about halide‐perovskite‐based photocatalysis. The relationship between octahedron distortion and photocatalysis can also guide the design of new photocatalytic systems involving other halide perovskites.

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“…The exploration of new photocatalysts is an important way to achieve high photocatalytic performance. And the new promising halide perovskites offer distinct advantages over the traditional perovskite materials (Volonakis et al, 2016;Liu et al, 2018;Maughan et al, 2018;Yan et al, 2018;Tang et al, 2019;Yue et al, 2020), such as substitution or mixing, double perovskites, and other perovskite derivatives. Theoretical calculation is a powerful tool to predict new functional perovskite materials suitable for photocatalysis and optimize the stoichiometric ratio of mixed halide perovskites.…”

Section: Other Promising Perovskite Derivativesmentioning

confidence: 99%

Advances in Theoretical Calculation of Halide Perovskites for Photocatalysis

Liu

Fan

Huang

2021

Front. Nanotechnol.

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Photocatalysis, which includes water splitting for hydrogen fuel generation, degradation of organic pollutants, and CO2 reduction using renewable solar energy, is one of the most promising solutions for environmental protection and energy conversion. Halide perovskite has recently emerged as a new promising material for photocatalytic applications. The exploration of new efficient halide perovskite-based photocatalysts and understanding of photocatalytic reaction mechanisms can be revealed using theoretical calculations. The progress and applications of first-principles atomistic modeling and simulation of halide perovskite photocatalysts, including metal halide perovskites, halide perovskite heterojunctions, and other promising perovskite derivatives, are presented in this review. Critical insights into the challenges and future research directions of photocatalysis using halide perovskites are also discussed.

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Theoretical insight into the optoelectronic properties of lead-free perovskite derivatives of Cs3Sb2X9 (X = Cl, Br, I)

Cited by 51 publications

References 48 publications

Constructing a Cs₃Sb₂Br₉/g‐C₃N₄ Hybrid for Photocatalytic Aromatic C(sp³)H Bond Activation

Constructing a Cs₃Sb₂Br₉/g‐C₃N₄ Hybrid for Photocatalytic Aromatic C(sp³)H Bond Activation

Revealing the A‐Site Effect of Lead‐Free A₃Sb₂Br₉ Perovskite in Photocatalytic C(sp³)−H Bond Activation

Advances in Theoretical Calculation of Halide Perovskites for Photocatalysis

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Theoretical insight into the optoelectronic properties of lead-free perovskite derivatives of Cs3Sb2X9 (X = Cl, Br, I)

Cited by 51 publications

References 48 publications

Constructing a Cs3Sb2Br9/g‐C3N4 Hybrid for Photocatalytic Aromatic C(sp3)H Bond Activation

Constructing a Cs3Sb2Br9/g‐C3N4 Hybrid for Photocatalytic Aromatic C(sp3)H Bond Activation

Revealing the A‐Site Effect of Lead‐Free A3Sb2Br9 Perovskite in Photocatalytic C(sp3)−H Bond Activation

Advances in Theoretical Calculation of Halide Perovskites for Photocatalysis

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Constructing a Cs₃Sb₂Br₉/g‐C₃N₄ Hybrid for Photocatalytic Aromatic C(sp³)H Bond Activation

Constructing a Cs₃Sb₂Br₉/g‐C₃N₄ Hybrid for Photocatalytic Aromatic C(sp³)H Bond Activation

Revealing the A‐Site Effect of Lead‐Free A₃Sb₂Br₉ Perovskite in Photocatalytic C(sp³)−H Bond Activation