Related Experiment Video
Updated: Mar 20, 2026

Low Pressure Vapor-assisted Solution Process for Tunable Band Gap Pinhole-free Methylammonium Lead Halide Perovskite Films
Published on: September 8, 2017
Thermally Activated Point Defect Diffusion in Methylammonium Lead Trihalide: Anisotropic and Ultrahigh Mobility of
P Delugas1, C Caddeo1, A Filippetti1
1Istituto Officina dei Materiali, CNR-IOM SLACS Cagliari , 09042 Monserrato (CA), Italy.
Abstract:
We study the diffusion of point defects in crystalline methylammonium lead halide (MAPI) at finite temperatures by using all-atoms molecular dynamics. We find that, for what concerns intrinsic defects, iodine diffusion is by far the dominant mechanism of ionic transport in MAPI, with diffusivities as high as 7.4 × 10(-7) and 4.3 × 10(-6) cm(2) s(-1) at 300 K and single activation energies of 0.24 and 0.10 eV, for interstitials and vacancies, respectively. The comparison with common covalent and oxide crystals reveals the ultrahigh mobility of defects in MAPI. Though at room temperature the vacancies are about 1 order of magnitude more diffusive, the anisotropic interstitial dynamics increases more rapidly with temperature, and it can be dominant at high temperatures. Present results are fully consistent with the involvement of iodide ions in hysteresis and have implications for improvement of the material quality by better control of defect diffusion.
Related Concept Videos
Imperfections in Crystal Structure: Stoichiometric Point Defects
Imperfections in Crystal Structure: Non-Stoichiometric Defects
Imperfections in Crystal Structure: Point, Line and Plane Defects
The Born-Haber Cycle
Crystal Field Theory - Tetrahedral and Square Planar Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
The Electrical Double Layer

