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A theoretical study of perovskites related to CH3NH3PbX3 (X = F, Cl, Br, I)

Abstract

The bond dissociation energies of MAPI (CH3NH3PbI3) and related perovskites (with F, Cl, Br instead of I and with other bases than methylamine) have been calculated using a simplified model consisting of a corner of the perovskite (PbX3–) and the methyl ammonium (CH3NH3+) and other protonated bases. The values obtained show that besides the size (related to the tolerance factor), the energy of the interaction should be considered. Using relativistic corrections (ADF), the 1H, 13C, 15N and 207Pb absolute shieldings were calculated and transformed into chemical shifts by empirical equations here established. The 13C and 15N light nuclei were well reproduced by the "corner" model but the 207Pb chemical shifts needs a large correcting factor owing to the fact that lead in the perovskites is surrounded by six iodine atoms instead of the "corner's" three.

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Publication details

The article was received on 18 Apr 2018, accepted on 09 Jul 2018 and first published on 13 Jul 2018


Article type: Paper
DOI: 10.1039/C8NJ01879K
Citation: New J. Chem., 2018, Accepted Manuscript
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    A theoretical study of perovskites related to CH3NH3PbX3 (X = F, Cl, Br, I)

    I. Alkorta and J. Elguero, New J. Chem., 2018, Accepted Manuscript , DOI: 10.1039/C8NJ01879K

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