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Density Functional Calculations of Native Defects in CH3NH3PbI3: Effects of Spin–Orbit Coupling and Self-Interaction Error
Open accessAbstract
Native point defects play an important role in carrier transport properties of CH3NH3PbI3. However, the nature of many important defects remains controversial due partly to the conflicting results reported by recent density functional theory (DFT) calculations. In this Letter, we show that self-interaction error and the neglect of spin-orbit coupling (SOC) in many previous DFT calculations resulted in incorrect positions of valence and conduction band edges, although their difference, which is the band gap, is in good agreement with the experimental value. This problem has led to incorrect predictions of defect-level positions. Hybrid density functional calculations, which partially correct the self-interaction error and include the SOC, show that, among native point defects (including vacancies, interstitials, and antisites), only the iodine vacancy and its complexes induce deep electron and hole trapping levels inside of the band gap, acting as nonradiative recombination centers.
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Nenon, D. P., Pressler, K., Kang, J., Koscher, B. A., Olshansky, J. H., Osowiecki, W. T., Koc, M. A., Wang, L.-W., & Alivisatos, A. P. (2018) · Journal of the American Chemical Society · doi:10.1021/jacs.8b11035 · Cited by 631
Leijtens, T., Eperon, G. E., Barker, A. J., Grancini, G., Zhang, W., Ball, J. M., Kandada, A. R. S., Snaith, H. J., & Petrozza, A. (2016) · Energy & Environmental Science · doi:10.1039/c6ee01729k · Cited by 543
Lattice strain causes non-radiative losses in halide perovskites
Jones, T. W., Osherov, A., Alsari, M., Sponseller, M., Duck, B. C., Jung, Y.-K., Settens, C., Niroui, F., Brenes, R., Stan, C. V., et al. (2019) · Energy & Environmental Science · doi:10.1039/c8ee02751j · Cited by 508
Metadata
- Authors
- Du, M.-H.
- Venue
- The Journal of Physical Chemistry Letters
- Publisher
- American Chemical Society (ACS)
- Published
- 2015-04-03
- Volume
- 6
- Issue
- 8
- Pages
- 1461-1466
- ISSN
- 1948-7185 (ISSN-L)
- OpenAlex
- W2025986565
- Cited by
- 363
- References
- 2
- FWCI
- 17.96
- Type
- journal article
- Language
- en
- Open access
- green
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- Du, M.-H. (2015). Density Functional Calculations of Native Defects in CH3NH3PbI3: Effects of Spin–Orbit Coupling and Self-Interaction Error. The Journal of Physical Chemistry Letters. https://doi.org/10.1021/acs.jpclett.5b00199
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