The DOI matches its Crossref record; 5 of the 5 references it cites were found in a registry or an index.
Parity-Forbidden Transitions and Their Impact on the Optical Absorption Properties of Lead-Free Metal Halide Perovskites and Double Perovskites
Open accessAbstract
Using density functional theory calculations, we analyze the optical absorption properties of lead (Pb)-free metal halide perovskites (AB 2+ X 3 ) and double perovskites (A 2 B + B 3+ X 6 ) (A = Cs or monovalent organic ion, B 2+ = non-Pb divalent metal, B + = monovalent metal, B 3+ = trivalent metal, X = halogen). We show that if B 2+ is not Sn or Ge, Pb-free metal halide perovskites exhibit poor optical absorptions because of their indirect band gap nature. Among the nine possible types of Pb-free metal halide double perovskites, six have direct band gaps. Of these six types, four show inversion symmetry-induced parity-forbidden or weak transitions between band edges, making them not ideal for thin-film solar cell applications. Only one type of Pb-free double perovskite shows optical absorption and electronic properties suitable for solar cell applications, namely, those with B + = In, Tl and B 3+ = Sb, Bi. Our results provide important insights for designing new metal halide perovskites and double perovskites for optoelectronic applications.
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Cites
Generalized Gradient Approximation Made Simple
Perdew, J. P., Burke, K., & Ernzerhof, M. (1996) · Physical Review Letters · doi:10.1103/physrevlett.77.3865 · Cited by 215,824
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
Kresse, G., & Furthmüller, J. (1996) · Physical Review B · doi:10.1103/physrevb.54.11169 · Cited by 123,652
Projector augmented-wave method
Blöchl, P. E. (1994) · Physical Review B · doi:10.1103/physrevb.50.17953 · Cited by 92,732
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
Reproducibility in density functional theory calculations of solids
Lejaeghere, K., Bihlmayer, G., Björkman, T., Blaha, P., Blügel, S., Blum, V., Caliste, D., Castelli, I. E., Clark, S. J., Dal Corso, A., et al. (2016) · Science · doi:10.1126/science.aad3000 · Cited by 1,649
Cited by
“Unleaded” Perovskites: Status Quo and Future Prospects of Tin‐Based Perovskite Solar Cells
Ke, W., Stoumpos, C. C., & Kanatzidis, M. G. (2019) · Advanced Materials · doi:10.1002/adma.201803230 · Cited by 533
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-citationBi3+‐Er3+ and Bi3+‐Yb3+ Codoped Cs2AgInCl6 Double Perovskite Near‐Infrared Emitters
Arfin, H., Kaur, J., Sheikh, T., Chakraborty, S., & Nag, A. (2020) · Angewandte Chemie International Edition · doi:10.1002/anie.202002721 · Cited by 359
Emissive Bi-Doped Double Perovskite Cs2Ag1–xNaxInCl6 Nanocrystals
Locardi, F., Sartori, E., Buha, J., Zito, J., Prato, M., Pinchetti, V., Zaffalon, M. L., Ferretti, M., Brovelli, S., Infante, I., et al. (2019) · ACS Energy Letters · doi:10.1021/acsenergylett.9b01274 · Cited by 268
Chen, X., Wang, C., Li, Z., Hou, Z., & Yin, W.-J. (2020) · Science China Materials · doi:10.1007/s40843-019-1255-4 · Cited by 47
Metadata
- Authors
- Meng, W., Wang, X., Xiao, Z., Wang, J., Mitzi, D. B., & Yan, Y.
- Venue
- The Journal of Physical Chemistry Letters
- Publisher
- American Chemical Society (ACS)
- Published
- 2017-06-16
- Volume
- 8
- Issue
- 13
- Pages
- 2999-3007
- ISSN
- 1948-7185 (ISSN-L)
- OpenAlex
- W2626395824
- Cited by
- 672
- References
- 5
- FWCI
- 17.90
- Type
- journal article
- Language
- en
- Open access
- green
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