Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 7, Issue 13, Pages 2356-2361Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.6b00963
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Funding
- Istituto Italiano di Tecnologia under Project CompuNet
- Regione Autonoma della Sardegna [CRP-24978, CRP-18013]
- Fondazione Banco di Sardegna [7454, 5794]
- CINECA, Italy through ISCRA Project VIPER
- CINECA, Italy through ISCRA Project THESTA
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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 x 10(-7) and 4.3 x 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.
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