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Elucidating the Methylammonium (MA) Conformation in MAPbBr3 Perovskite with Application in Solar Cells

“…23 Attempts to fit the pattern to this symmetry were not satisfactory, since the sample exhibits This is an authors' version of the manuscript Inorg. Chem., 2017, 56 (22), pp 14214-14219 (DOI: 10.1021/acs.inorgchem.7b02344) that has been published in its final form at: https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.7b02344 6 strong preferred orientation that cannot be simulated. However, a Le-Bail fit to the cubic symmetry was successful ( Fig.…”

“…Chem., 2017, 56 (22), pp 14214-14219 (DOI: 10.1021/acs.inorgchem.7b02344) that has been published in its final form at: https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.7b02344 This is an authors' version of the manuscript Inorg. Chem., 2017, 56 (22), pp 14214-14219 (DOI: 10.1021/acs.inorgchem.7b02344) that has been published in its final form at: https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.7b02344 9 MA. The structures at 210 and 180 K were correctly refined; the Rietveld plots are displayed in Figure S3.…”

“…At this point, a difference Fourier synthesis from the observed and calculated NPD data yielded the positive (yellow) and negative (blue) isosurfaces shown in Figure 5, which correspond to the H and C/N positions, This is an authors' version of the manuscript Inorg. Chem., 2017, 56 (22), pp 14214-14219 (DOI: 10.1021/acs.inorgchem.7b02344) that has been published in its final form at: https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.7b02344 11 respectively. These nuclear densities support that the MA units are delocalized in the A site of the perovskite.…”

“…The crystals were ground prior This is an authors' version of the manuscript Inorg. Chem., 2017, 56 (22), pp 14214-14219 (DOI: 10.1021/acs.inorgchem.7b02344) that has been published in its final form at: https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.7b02344 5 to the diffraction experiments. Laboratory XRPD patterns were collected on a Brucker D5 diffractometer with KαCu (λ = 1.5418 Å) radiation; the 2θ range was 4° up to 90° with increments of 0.03°.…”

“…7,[17][18][19] These features may compensate for a relatively large exciton binding energy (76 meV) and reduced light absorption beyond its band edge at 550 nm, accounting for a more limited efficiencies of CH3NH3PbBr3 solar cells. 7,18,[20][21][22] In parallel with the evaluation of the performance contributed by a particular chemical substitution, it is necessary to undertake a suitable crystallographic characterization in the same state or conditions in which the sample will be used. It is of paramount importance to unveil the details of the crystal structure in relation to the physical behaviour, such as CH3-NH3 + (methylammonium -MA) delocalisation, anisotropic displacement factors, tilting of polyhedra, etc.…”