Efficient carrier transport in halide perovskites: theoretical perspectives

Du, M. H.

doi:10.1039/c4ta01198h

Title: Efficient carrier transport in halide perovskites: theoretical perspectives

Journal Article · Thu Apr 24 00:00:00 EDT 2014 · Journal of Materials Chemistry. A

DOI:https://doi.org/10.1039/c4ta01198h· OSTI ID:1154829

Du, M. H. ^[1]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science and Technology Division

Recently, halide perovskites have 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. Our 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. Finaly, 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 CH₃NH₃PbI₃Cl compared to that in CH₃NH₃PbI₃.

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Research Organization:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: AC05-00OR22725

OSTI ID:: 1154829

Journal Information:: Journal of Materials Chemistry. A, Vol. 2, Issue 24; ISSN 2050-7488

Publisher:: Royal Society of Chemistry

Country of Publication:: United States

Language:: English

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