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Article Dans Une Revue Journal of Chemical Physics Année : 2019

Electronic properties of Pb-I deficient lead halide perovskites

Résumé

The electronic structure evolution of deficient halide perovskites with a general formula (A,A')MX was investigated using the density functional theory. The focus is placed on characterization of changes in the bandgap, band alignment, effective mass, and optical properties of deficient perovskites at various concentrations of defects. We uncover unusual electronic properties of the defect corresponding to a M-X vacancy filled with an A' cation. This defect "repels" electrons and holes producing no trap states and, in moderate quantities (x ≤ 0.1), does not hinder charge transport properties of the material. This behavior is rationalized using a confinement model and provides additional insight to the defect tolerance of halide perovskites.
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Dates et versions

hal-02415356 , version 1 (17-12-2019)

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Chao Zheng, Oleg Rubel, Mikael Kepenekian, Xavier Rocquefelte, Claudine Katan. Electronic properties of Pb-I deficient lead halide perovskites. Journal of Chemical Physics, 2019, Lead Halide Perovskites, 151 (23), pp.234704. ⟨10.1063/1.5127513⟩. ⟨hal-02415356⟩
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