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Issue 24, 2014
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Efficient carrier transport in halide perovskites: theoretical perspectives

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Abstract

Halide perovskites have recently been shown to exhibit excellent carrier transport properties. Density functional calculations are performed to study the electronic structure, dielectric properties, and defect properties of β-CH3NH3PbI3. The results show that Pb chemistry plays an important role in a wide range of material properties, i.e., small effective masses, enhanced Born effective charges and lattice polarization, and the suppression of the formation of deep defect levels, all of which contribute to the exceptionally good carrier transport properties observed in CH3NH3PbI3. Defect calculations show that, among native point defects (including vacancies, interstitials, and antisites), only iodine vacancy is a low-energy deep trap and non-radiative recombination centre. Alloying iodide with chloride reduces the lattice constant of the iodide and significantly increases the formation energy of interstitial defects, which explains the observed substantial increase in carrier diffusion length in mixed halide CH3NH3PbI2Cl compared to that in CH3NH3PbI3.

Graphical abstract: Efficient carrier transport in halide perovskites: theoretical perspectives

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Publication details

The article was received on 10 Mar 2014, accepted on 17 Apr 2014 and first published on 24 Apr 2014


Article type: Paper
DOI: 10.1039/C4TA01198H
Citation: J. Mater. Chem. A, 2014,2, 9091-9098
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    Efficient carrier transport in halide perovskites: theoretical perspectives

    M. H. Du, J. Mater. Chem. A, 2014, 2, 9091
    DOI: 10.1039/C4TA01198H

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