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Ligand-Hole in [SnI6] Unit and Origin of Band Gap in Photovoltaic Perovskite Variant Cs2SnI6
Open accessAbstract
Cs2SnI6, a variant of perovskite CsSnI3, is gaining interest as a photovoltaic material. Based on a simple ionic model, it is expected that Cs2SnI6 is composed of Cs+, I−, and Sn4+ ions and that the band gap is primarily made of occupied I− 5p6 valence band maximum (VBM) and unoccupied Sn4+ 5s conduction band minimum (CBM) similar to SnO2. In this work, we performed density functional theory (DFT) calculations and revealed that the real oxidation state of the Sn ion in Cs2SnI6 is +2 similar to CsSnI3. The +2 oxidation state of Sn originates from 2 ligand holes (L+) in the [SnI6]2− octahedron unit, where the ligand [I6] cluster has the apparent [I66−L+2]4− oxidation state, because the band gap is formed mainly by occupied I 5p VBM and unoccupied I 5p CBM. The +2 oxidation state of Sn and the band gap originate from the intracluster hybridization and stabilized by the strong covalency of the Sn–I bonds.
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Shannon, R. D. (1976) · Acta Crystallographica Section A · doi:10.1107/s0567739476001551 · Cited by 66,145
Solvent engineering for high-performance inorganic–organic hybrid perovskite solar cells
Jeon, N. J., Noh, J. H., Kim, Y. C., Yang, W. S., Ryu, S., & Seok, S. I. (2014) · Nature Materials · doi:10.1038/nmat4014 · Cited by 6,723
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Rational Design of Halide Double Perovskites for Optoelectronic Applications
Zhao, X.-G., Yang, D., Ren, J.-C., Sun, Y., Xiao, Z., & Zhang, L. (2018) · Joule · doi:10.1016/j.joule.2018.06.017 · Cited by 508
Self-citationThin-Film Deposition and Characterization of a Sn-Deficient Perovskite Derivative Cs2SnI6
Saparov, B., Sun, J.-P., Meng, W., Xiao, Z., Duan, H.-S., Gunawan, O., Shin, D., Hill, I. G., Yan, Y., & Mitzi, D. B. (2016) · Chemistry of Materials · doi:10.1021/acs.chemmater.6b00433 · Cited by 434
Self-citationKhan, A. H., Ghosh, S., Pradhan, B., Dalui, A., Shrestha, L. K., Acharya, S., & Ariga, K. (2017) · Bulletin of the Chemical Society of Japan · doi:10.1246/bcsj.20170043 · Cited by 432
Lyu, M., Yun, J., Chen, P., Hao, M., & Wang, L. (2017) · Advanced Energy Materials · doi:10.1002/aenm.201602512 · Cited by 432
Thermodynamic Stability and Defect Chemistry of Bismuth‐Based Lead‐Free Double Perovskites
Xiao, Z., Meng, W., Wang, J., & Yan, Y. (2016) · ChemSusChem · doi:10.1002/cssc.201600771 · Cited by 391
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Metadata
- Authors
- Xiao, Z., Lei, H., Zhang, X., Zhou, Y., Hosono, H., & Kamiya, T.
- Venue
- Bulletin of the Chemical Society of Japan
- Publisher
- Oxford University Press (OUP)
- Published
- 2015-05-27
- Volume
- 88
- Issue
- 9
- Pages
- 1250-1255
- ISSN
- 0009-2673 (ISSN-L)
- 1348-0634
- OpenAlex
- W2127767604
- Cited by
- 167
- References
- 2
- FWCI
- 5.13
- Type
- journal article
- Language
- en
- Open access
- green
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- Xiao, Z., Lei, H., Zhang, X., Zhou, Y., Hosono, H., & Kamiya, T. (2015). Ligand-Hole in [SnI6] Unit and Origin of Band Gap in Photovoltaic Perovskite Variant Cs2SnI6. Bulletin of the Chemical Society of Japan. https://doi.org/10.1246/bcsj.20150110
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