CsPbBr3 perovskite nanocrystals anchoring on monolayer MoS2 nanosheets for efficient photocatalytic CO2 reduction

Wang, Xuandong; He, Jie; Mao, Liang; Cai, Xiaoyan; Sun, Chuanzhi; Zhu, Mingshan

doi:10.1016/j.cej.2020.128077

Cited by 85 publications

(60 citation statements)

References 57 publications

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“…48 Very recently, Wang et al proved that the CsPbBr 3 @MoS 2 heterojunction can also be used as efficient and stable photocatalysts for the photoreduction of CO 2 , which is attributed to its sufficient photogenerated carrier separation. 52 Despite these experimental works having provided valuable insights into the interfacial properties of heterojunctions formed by CsPbX 3 and TMDs, some of the results seem incompatible with each other. For instance, both type-I and type-II spectroscopic characteristics are observed in heterojunctions formed by WS 2 and CsPbBr 3 QDs.…”

Section: ■ Introductionmentioning

confidence: 99%

Theoretical Study on the Contacting Interface-Dependent Band Alignments of CsPbBr₃@MoS₂ van der Waals Heterojunctions: Spin–Orbit Coupling Does Matter

Liu

Wan

et al. 2021

J. Phys. Chem. C

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Van der Waals heterojunctions formed by all-inorganic cesium lead halide perovskites and two-dimensional transition-metal dichalcogenides (TMDs) have received much attention in recent years due to their outstanding optoelectronic properties. However, several fundamental issues such as band alignments and carrier dynamics in these novel heterojunctions remain unclear. Herein, we have first exploited static electronic structure calculations in combination with non-adiabatic dynamics simulations to investigate the interfacial properties of the heterojunctions formed by monolayer MoS2 and CsPbBr3 nanosheets. Our results indicate that the interfacial properties are closely related to the contacting interfaces during the formation of the heterojunctions. First, the planar-average charge-density difference and charge-density difference analyses indicate that the charge-transfer properties during the formation of heterojunctions are different with different contacting interfaces. Second, the band alignment alters from type-I to type-II, while the contacting facet of CsPbBr3 changes from PbBr2- to CsBr-terminated one. Moreover, the spin–orbit coupling effects are indispensable for correctly predicting such contacting interface-dependent band alignments of CsPbBr3@MoS2 heterojunctions. Finally, the non-adiabatic dynamics simulations reveal that the electron transfer from CsPbBr3 to MoS2 takes place within 100 fs in type-II CsPbBr3–CsPb@MoS2 due to the small adjacent energy differences. Based on these results, we propose that such contacting interface-dependent band alignments might be responsible for the experimentally observed weakened instead of totally vanished photoluminescence. Our present work not only provides a reasonable microscopic mechanism for interpreting previous experimental results but can also be helpful for the future design of novel devices based on two-dimensional TMD and perovskite heterojunctions with better optoelectronic performance.

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Section: ■ Introductionmentioning

confidence: 99%

Theoretical Study on the Contacting Interface-Dependent Band Alignments of CsPbBr₃@MoS₂ van der Waals Heterojunctions: Spin–Orbit Coupling Does Matter

Liu

Wan

et al. 2021

J. Phys. Chem. C

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Section: Methods To Improve Photoelectrochemical Performancementioning

confidence: 99%

“…The integration of CsPbBr 3 nanocrystals with monolayer MoS 2 nanosheet (CPB/MS) can also form a type‐II heterojunction, as reported by Zhu's group (Figure 9c). [ 73 ] With the tight interaction of two photocatalysts, the CPB/MS possesses higher charge separation efficiency and a wider charge diffusion region than pristine CsPbBr 3 , which were proved by surface photovoltage (SPV) spectroscopy technology and transient state photovoltage (TPV) spectrum, respectively. Under 200 mW cm −2 illumination, the highest photocatalytic yield was CO: 25.0 μmol g −1 h −1 and CH 4 : 12.8 μmol g −1 h −1 .…”

Section: Methods To Improve Photoelectrochemical Performancementioning

confidence: 99%

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Tailoring Inorganic Halide Perovskite Photocatalysts toward Carbon Dioxide Reduction

Zhang

Tang

et al. 2022

Solar RRL

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In recent years, photocatalytic carbon dioxide reduction has emerged as an attractive strategy to settle the global warming and energy crisis by converting CO2 into valuable chemicals utilizing solar energy. All‐inorganic halide perovskites (PVKs), as a class of promising light‐harvesting materials with outstanding optoelectronic properties and considerable stabilities, have received dramatic attention in the field of photocatalytic CO2 reduction reaction (CO2RR). In this review, the recent progress of PVK catalysts for CO2RR is systematically summarized and evaluated according to the modification strategies and their mechanisms. The working principles of CO2RR are first introduced. The main strategies for improving the photoelectrochemical performance are then discussed and their recent developments are summarized. Finally, the current challenges, including instability, charge recombination, and insufficient active sites, and future research opportunities for further development are addressed.

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“…In order to overcome this shortcoming, several substantial protection methods have been reported for different components of perovskites to achieve their long-term photocatalytic stability. 92–101 These protection methods are mainly divided into three categories: constructing PM-based heterojunctions, PM surface encapsulation, and building PMs' saturated solution systems (placing PMs in a saturated halide acid aqueous solution to prevent their decomposition). For example, by employing a NiO x /FAPbBr 3 /TiO 2 heterojunction a high conversion efficiency of selective C–H bond functionalization under ambient conditions can be obtained.…”

Section: Introductionmentioning

confidence: 99%

Metal halide perovskites for photocatalysis applications

Ren

Yue

et al. 2022

J. Mater. Chem. A

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CsPbBr3 perovskite nanocrystals anchoring on monolayer MoS2 nanosheets for efficient photocatalytic CO2 reduction

Cited by 85 publications

References 57 publications

Theoretical Study on the Contacting Interface-Dependent Band Alignments of CsPbBr₃@MoS₂ van der Waals Heterojunctions: Spin–Orbit Coupling Does Matter

Theoretical Study on the Contacting Interface-Dependent Band Alignments of CsPbBr₃@MoS₂ van der Waals Heterojunctions: Spin–Orbit Coupling Does Matter

Tailoring Inorganic Halide Perovskite Photocatalysts toward Carbon Dioxide Reduction

Metal halide perovskites for photocatalysis applications

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CsPbBr3 perovskite nanocrystals anchoring on monolayer MoS2 nanosheets for efficient photocatalytic CO2 reduction

Cited by 85 publications

References 57 publications

Theoretical Study on the Contacting Interface-Dependent Band Alignments of CsPbBr3@MoS2 van der Waals Heterojunctions: Spin–Orbit Coupling Does Matter

Theoretical Study on the Contacting Interface-Dependent Band Alignments of CsPbBr3@MoS2 van der Waals Heterojunctions: Spin–Orbit Coupling Does Matter

Tailoring Inorganic Halide Perovskite Photocatalysts toward Carbon Dioxide Reduction

Metal halide perovskites for photocatalysis applications

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Theoretical Study on the Contacting Interface-Dependent Band Alignments of CsPbBr₃@MoS₂ van der Waals Heterojunctions: Spin–Orbit Coupling Does Matter

Theoretical Study on the Contacting Interface-Dependent Band Alignments of CsPbBr₃@MoS₂ van der Waals Heterojunctions: Spin–Orbit Coupling Does Matter