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Understanding the electronic structure of deficient hybrid metal halide perovskite frames

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Abstract

The success of hybrid halide ABX3 perovskites semiconductors in the field of photovoltaics and optoelectronics in general has recently motivated the chemical synthesis and study of a plethora of related compounds, based on mixed metal-halide inorganic frame and an organic component [1,2]. Indeed, the relaxation of the size condition for the central A cation, to fit within the cavity between the BX3 octahedral and mathematically expressed by the Goldschmidt tolerance factor, opens the way for a huge library of novel compounds, as layered nanosheet-like 2D halide perovskites, 1D nanorod-like perovskite etc. [3] Here, we investigate the electronic properties of lead-deficient halide perovskites, a class of recently developed compounds including a fraction of large organic cations, which interrupts the 3D corner-shared connection of the BX3 octahedra and introduces ordered metal-halide vacancies in these materials [4,5,6]. We will discuss the effect of the progressive inclusion of lead-halide vacancies using DFT calculations (Figure 1) and group theory analysis. [1] D. Mitzi et al, Nature 369, 467-469 (1994) [2] C. Katan, N. Mercier, J. Even, Chem. Rev., 119, 3140-3192 (2019) [3] I. Garcia-Benito et al. Chem. Mater. 2018, 30, 22, 8211-8220 [4] Antonin Leblanc, et al. Angew Chem Int. Ed. 56, 16067 –16072 (2017) [5] A. Leblanc, et al. ACS Appl. Mater. Interf. 11, 20743-20751 (2019) [6] C. Zheng et al. J. Chem. Phys. 151, 234704 (2019)
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Dates and versions

hal-02954072 , version 1 (30-09-2020)

Identifiers

  • HAL Id : hal-02954072 , version 1

Cite

Claudio Quarti, Mikael Kepenekian, Laurent Pedesseau, Jacky Even, Claudine Katan. Understanding the electronic structure of deficient hybrid metal halide perovskite frames. Journée Scientifique Nanomatériaux 2020, Jan 2020, Rennes, France. ⟨hal-02954072⟩
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