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Title: Efficient carrier transport in halide perovskites: theoretical perspectives

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-CH 3NH 3PbI 3. 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 CH 3NH 3PbI 3. 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 CH 3NH 3PbI 3Cl compared to that in CH 3NH 3PbI 3.
Authors:
 [1]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science and Technology Division
Publication Date:
OSTI Identifier:
1154829
DOE Contract Number:
AC05-00OR22725
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Materials Chemistry. A; Journal Volume: 2; Journal Issue: 24
Publisher:
Royal Society of Chemistry
Research Org:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org:
USDOE Office of Science (SC)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE