Concepedia

Iodine chemistry determines the defect tolerance of lead-halide perovskites

Daniele Meggiolaro, Silvia G. Motti, Edoardo Mosconi, Alex J. Barker, James M. Ball, Carlo A. R. Perini, Felix Deschler, Annamaria Petrozza, Filippo De Angelis

Energy & Environmental Science · 2018 · 642 citations · 66 references

DOI

Concepts

Abstract

Electron/hole traps related to interstitial iodine defects show the typical features of iodine photo-electrochemistry, inducing MAPbI<sub>3</sub> defect tolerance.

References

66

Generalized Gradient Approximation Made Simple

John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 211.5K citations · Full text

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Special points for Brillouin-zone integrations

Hendrik J. Monkhorst, J.D. Pack · Physical review. B, Solid state · 1976 · 70.3K citations

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A consistent and accurate<i>ab initio</i>parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

Stefan Grimme, Jens Antony, Stephan Ehrlich et al. · The Journal of Chemical Physics · 2010 · 56.9K citations

, , +14

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

Paolo Giannozzi, Stefano Baroni, Nicola Bonini et al. · Journal of Physics Condensed Matter · 2009 · 28.8K citations · Full text

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Hybrid functionals based on a screened Coulomb potential

Jochen Heyd, Gustavo E. Scuseria, Matthias Ernzerhof · The Journal of Chemical Physics · 2003 · 19.2K citations

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