Molecular dynamics simulations find that both I and MA defects in MAPbI3 diffuse rapidly at room temperature with barriers of 0.15-0.20 eV, with MA interstitials moving via concerted mechanisms and no MA vacancy migration observed.
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Reverse bias induces iodide oxidation and vacancy creation in perovskites, raising mobile ion density above 10^18 cm^{-3} within minutes and explaining tunneling breakdown.
Layered ordering of Br and I anions in CsPbBrxI3-x perovskites induces strongly anisotropic defect diffusion, with ready migration along layers and strongly suppressed diffusion across layers due to strain, octahedral tilting, and local bonding preferences.
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A Unified microscopic picture of cation and anion migration in MAPbI$_3$
Molecular dynamics simulations find that both I and MA defects in MAPbI3 diffuse rapidly at room temperature with barriers of 0.15-0.20 eV, with MA interstitials moving via concerted mechanisms and no MA vacancy migration observed.
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Anisotropic Defect Diffusion in Layered CsPbBr$_\mathrm{x}$I$_\mathrm{3-x}$ Perovskites
Layered ordering of Br and I anions in CsPbBrxI3-x perovskites induces strongly anisotropic defect diffusion, with ready migration along layers and strongly suppressed diffusion across layers due to strain, octahedral tilting, and local bonding preferences.