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Issue 30, 2014
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Structural and electronic properties of organo-halide lead perovskites: a combined IR-spectroscopy and ab initio molecular dynamics investigation

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Abstract

Organo-halide lead perovskites are revolutionizing the photovoltaic scenario, with efficiencies exceeding 15%. The orientational dynamics disorder of the methylammonium cations (MA) is one of the most peculiar features of these materials. Here, we perform ab initio molecular dynamics simulations and IR spectroscopic measurements on lead halide hybrid perovskites to elucidate the rotational motion of the MA cations in these systems and its effects on the structural and electronic properties of hybrid perovskites. In the investigated time frame, the MA cations are found to rotate within the inorganic framework on a timescale of a few ps. A variation of ±0.1 to 0.2 eV of the electronic properties with the ion dynamics is found, which increases upon increasing the temperature.

Graphical abstract: Structural and electronic properties of organo-halide lead perovskites: a combined IR-spectroscopy and ab initio molecular dynamics investigation

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Publication details

The article was received on 07 Feb 2014, accepted on 13 Jun 2014 and first published on 13 Jun 2014


Article type: Paper
DOI: 10.1039/C4CP00569D
Author version available: Download Author version (PDF)
Citation: Phys. Chem. Chem. Phys., 2014,16, 16137-16144
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    Structural and electronic properties of organo-halide lead perovskites: a combined IR-spectroscopy and ab initio molecular dynamics investigation

    E. Mosconi, C. Quarti, T. Ivanovska, G. Ruani and F. De Angelis, Phys. Chem. Chem. Phys., 2014, 16, 16137
    DOI: 10.1039/C4CP00569D

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