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Thermally Activated Point Defect Diffusion in Methylammonium Lead Trihalide: Anisotropic and Ultrahigh Mobility of Iodine

Authors: Delugas P; Caddeo C; Filippetti A; Mattoni A;

Thermally Activated Point Defect Diffusion in Methylammonium Lead Trihalide: Anisotropic and Ultrahigh Mobility of Iodine

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.

Country
Italy
Keywords

diffusion, force field, Materials science (all), Materials Science (all); Activation energy; Anisotropy; Diffusion; Iodine; Molecular dynamics; Point defects; Defect diffusion; Dominant mechanism; Finite temperatures; Intrinsic defects; Iodine diffusions; Material quality; Single activation energy; Thermally activated; Defects, molecular dynamics, defects, atomistic simulations, hybrid perovskites

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
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OpenAIRE UsageCountsViews provided by UsageCounts
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