The DOI matches its Crossref record; 3 of the 3 references it cites were found in a registry or an index.
First-Principles Study of Ion Diffusion in Perovskite Solar Cell Sensitizers
Abstract
Hysteresis in current-voltage curves has been an important issue for conversion efficiency evaluation and development of perovskite solar cells (PSCs). In this study, we explored the ion diffusion effects in tetragonal CH3NH3PbI3 (MAPbI3) and trigonal (NH2)2CHPbI3 (FAPbI3) by first-principles calculations. The calculated activation energies of the anionic and cationic vacancy migrations clearly show that I(-) anions in both MAPbI3 and FAPbI3 can easily diffuse with low barriers of ca. 0.45 eV, comparable to that observed in ion-conducting materials. More interestingly, typical MA(+) cations and larger FA(+) cations both have rather low barriers as well, indicating that the cation molecules can migrate in the perovskite sensitizers when a bias voltage is applied. These results can explain the ion displacement scenario recently proposed by experiments. With the dilute diffusion theory, we discuss that smaller vacancy concentrations (higher crystallinity) and replacement of MA(+) with larger cation molecules will be essential for suppressing hysteresis as well as preventing aging behavior of PSC photosensitizers.
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Stranks, S. D., Eperon, G. E., Grancini, G., Menelaou, C., Alcocer, M. J. P., Leijtens, T., Herz, L. M., Petrozza, A., & Snaith, H. J. (2013) · Science · doi:10.1126/science.1243982 · Cited by 10,413
Kim, H.-S., Lee, C.-R., Im, J.-H., Lee, K.-B., Moehl, T., Marchioro, A., Moon, S.-J., Humphry-Baker, R., Yum, J.-H., Moser, J. E., et al. (2012) · Scientific Reports · doi:10.1038/srep00591 · Cited by 8,092
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
Cited by
Brenner, T. M., Egger, D. A., Kronik, L., Hodes, G., & Cahen, D. (2016) · Nature Reviews Materials · doi:10.1038/natrevmats.2015.7 · Cited by 1,557
Bag, M., Renna, L. A., Adhikari, R. Y., Karak, S., Liu, F., Lahti, P. M., Russell, T. P., Tuominen, M. T., & Venkataraman, D. (2015) · Journal of the American Chemical Society · doi:10.1021/jacs.5b08535 · Cited by 499
What Is Moving in Hybrid Halide Perovskite Solar Cells?
Frost, J. M., & Walsh, A. (2016) · Accounts of Chemical Research · doi:10.1021/acs.accounts.5b00431 · Cited by 490
Improving the Stability of Metal Halide Perovskite Materials and Light‐Emitting Diodes
Cho, H., Kim, Y., Wolf, C., Lee, H., & Lee, T. (2018) · Advanced Materials · doi:10.1002/adma.201704587 · Cited by 470
Futscher, M. H., Lee, J. M., McGovern, L., Muscarella, L. A., Wang, T., Haider, M. I., Fakharuddin, A., Schmidt-Mende, L., & Ehrler, B. (2019) · Materials Horizons · doi:10.1039/c9mh00445a · Cited by 409
Metadata
- Authors
- Haruyama, J., Sodeyama, K., Han, L., & Tateyama, Y.
- Venue
- Journal of the American Chemical Society
- Publisher
- American Chemical Society (ACS)
- Published
- 2015-08-10
- Volume
- 137
- Issue
- 32
- Pages
- 10048-10051
- ISSN
- 0002-7863 (ISSN-L)
- 1520-5126
- OpenAlex
- W2219202794
- Cited by
- 735
- References
- 3
- FWCI
- 37.85
- Type
- journal article
- Language
- en
- Open access
- closed
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