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Modeling of Lead Halide Perovskites for Photovoltaic Applications
Open accessAbstract
We report first-principles calculations, using the full potential linear augmented plane wave method, on six lead halide semiconductors, namely, CH 3 NH 3 PbI 3, CH 3 NH 3 PbBr 3, CsPbX 3 (X = Cl, Br, I), and RbPbI 3 . Exchange is modeled using the modified Becke–Johnson potential. With an appropriate choice of the parameter that defines this potential, an excellent agreement is obtained between calculated and experimental band gaps of the six compounds.
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Cites
A new mixing of Hartree–Fock and local density-functional theories
Becke, A. D. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464304 · Cited by 16,515
Cited by
WIEN2k: An APW+lo program for calculating the properties of solids
Blaha, P., Schwarz, K., Tran, F., Laskowski, R., Madsen, G. K. H., & Marks, L. D. (2020) · The Journal of Chemical Physics · doi:10.1063/1.5143061 · Cited by 2,696
Progress on Perovskite Materials and Solar Cells with Mixed Cations and Halide Anions
Ono, L. K., Juarez-Perez, E. J., & Qi, Y. (2017) · ACS Applied Materials & Interfaces · doi:10.1021/acsami.7b06001 · Cited by 593
Halide-Dependent Electronic Structure of Organolead Perovskite Materials
Buin, A., Comin, R., Xu, J., Ip, A. H., & Sargent, E. H. (2015) · Chemistry of Materials · doi:10.1021/acs.chemmater.5b01909 · Cited by 375
Palazon, F., Akkerman, Q. A., Prato, M., & Manna, L. (2016) · ACS Nano · doi:10.1021/acsnano.5b06536 · Cited by 369
Metadata
- Authors
- Jishi, R. A., Ta, O. B., & Sharif, A. A.
- Venue
- The Journal of Physical Chemistry C
- Publisher
- American Chemical Society (ACS)
- Published
- 2014-11-24
- Volume
- 118
- Issue
- 49
- Pages
- 28344-28349
- ISSN
- 1932-7447 (ISSN-L)
- 1932-7455
- OpenAlex
- W2150939106
- Cited by
- 199
- References
- 1
- FWCI
- 6.72
- Type
- journal article
- Language
- en
- Open access
- green
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