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Journal of Materials Science

, Volume 54, Issue 6, pp 4732–4741 | Cite as

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

  • Yu-Liang Liu
  • Chuan-Lu YangEmail author
  • Mei-Shan Wang
  • Xiao-Guang Ma
  • You-Gen Yi
Computation

Abstract

The lead-free perovskites derivatives of Cs3Sb2X9 (X = Cl, Br, I) have been synthesized, but their photocatalytic properties are not explored. To evaluate the feasibility for the visible light catalytic performance, we calculate the structural, electronic, optical and charge transfer properties of Cs3Sb2X9, based on the hybrid density functional theory of HSE06 with the projector augmented wave potential. The results show the decrease of band energy gaps and the redshift of absorption edges from X = Cl to I. The absolute potential of the valence band maximum and conduction band minimum is determined to justify the feasibility of the photocatalytic water splitting or CO2 reduction. The calculated carrier mobilities reveal that the high electron mobilities of Cs3Sb2I9 are beneficial to the reducing powers for hydrogen generation and CO2 reduction. The present results indicate that Cs3Sb2I9 is appropriate for the photocatalytic water splitting to produce hydrogen or the CO2 reduction driven by the visible light.

Notes

Acknowledgements

This work was supported by the National Natural Science Foundation of China (NSFC) under Grant Nos. NSFC-11874192 and NSFC-11574125, as well as the Taishan Scholars Project of Shandong Province (ts201511055).

Supplementary material

10853_2018_3162_MOESM1_ESM.docx (180 kb)
Supplementary material 1 (DOCX 180 kb)

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Copyright information

© Springer Science+Business Media, LLC, part of Springer Nature 2018

Authors and Affiliations

  1. 1.School of Physics and Optoelectronics EngineeringLudong UniversityYantaiPeople’s Republic of China
  2. 2.Hunan Key Laboratory for High-Microstructure and Ultrafast Process, College of Physics and ElectronicsCentral South UniversityChangshaPeople’s Republic of China

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