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Earth-Abundant Nontoxic Titanium(IV)-based Vacancy-Ordered Double Perovskite Halides with Tunable 1.0 to 1.8 eV Bandgaps for Photovoltaic Applications
Open accessAbstract
Abstract The possibility of lead (Pb) contamination and the volatility of the organic cations in the prevailing Pb-based organic-inorganic perovskite (HP) light absorbers are the two key issues of concern in the emerging perovskite solar cells (PSCs). The majority of the Pb-free HP candidates that are being explored for PSCs either suffer from instability issues and have unfavorable defect properties or have unsuitable bandgaps for PSC applications. We report the prediction of a promising new family of all-inorganic HPs based on the nontoxic, earth-abundant, ultrastable Ti(IV) for use in PSCs. We show that the Ti-based HPs possess a combination of several desirable attributes, including suitable bandgaps, excellent optical absorption, benign defect properties, and high stability. In particular, we show experimentally that representative members of the Ti-based HP family, Cs2TiIxBr6–x, have bandgaps that can be tuned between the ideal values of 1.38 and 1.78 eV for single-junction and tandem photovoltaic applications, respectively.
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From ultrasoft pseudopotentials to the projector augmented-wave method
Kresse, G., & Joubert, D. (1999) · Physical Review B · doi:10.1103/physrevb.59.1758 · Cited by 85,307
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Self-citationChen, M., Ju, M.-G., Garces, H. F., Carl, A. D., Ono, L. K., Hawash, Z., Zhang, Y., Shen, T., Qi, Y., Grimm, R. L., et al. (2019) · Nature Communications · doi:10.1038/s41467-018-07951-y · Cited by 759
Self-citationSynthetic Approaches for Halide Perovskite Thin Films
Dunlap-Shohl, W. A., Zhou, Y., Padture, N. P., & Mitzi, D. B. (2019) · Chemical Reviews · doi:10.1021/acs.chemrev.8b00318 · Cited by 631
Self-citationCesium Titanium(IV) Bromide Thin Films Based Stable Lead-free Perovskite Solar Cells
Chen, M., Ju, M.-G., Carl, A. D., Zong, Y., Grimm, R. L., Gu, J., Zeng, X. C., Zhou, Y., & Padture, N. P. (2018) · Joule · doi:10.1016/j.joule.2018.01.009 · Cited by 607
Self-citationRational 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
Metadata
- Authors
- Ju, M.-G., Chen, M., Zhou, Y., Garces, H. F., Dai, J., Ma, L., Padture, N. P., & Zeng, X. C.
- Venue
- ACS Energy Letters
- Publisher
- American Chemical Society (ACS)
- Published
- 2018-01-11
- Volume
- 3
- Issue
- 2
- Pages
- 297-304
- ISSN
- 2380-8195 (ISSN-L)
- OpenAlex
- W2777820405
- Cited by
- 476
- References
- 1
- FWCI
- 11.19
- Type
- journal article
- Language
- en
- Open access
- hybrid
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- CoChat. (2026). Citation check: Earth-Abundant Nontoxic Titanium(IV)-based Vacancy-Ordered Double Perovskite Halides with Tunable 1.0 to 1.8 eV Bandgaps for Photovoltaic Applications. https://app.cochat.ai/papers/10.1021/acsenergylett.7b01167
- The paper
- Ju, M.-G., Chen, M., Zhou, Y., Garces, H. F., Dai, J., Ma, L., Padture, N. P., & Zeng, X. C. (2018). Earth-Abundant Nontoxic Titanium(IV)-based Vacancy-Ordered Double Perovskite Halides with Tunable 1.0 to 1.8 eV Bandgaps for Photovoltaic Applications. ACS Energy Letters. https://doi.org/10.1021/acsenergylett.7b01167
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