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. 2020 Dec 24;124(51):28201-28209.
doi: 10.1021/acs.jpcc.0c08893. Epub 2020 Dec 14.

Tuning the Structural Rigidity of Two-Dimensional Ruddlesden-Popper Perovskites through the Organic Cation

Magnus B Fridriksson  1 , Nadia van der Meer  1 , Jiska de Haas  1 , Ferdinand C Grozema  1
Affiliations

Tuning the Structural Rigidity of Two-Dimensional Ruddlesden-Popper Perovskites through the Organic Cation

Magnus B Fridriksson et al. J Phys Chem C Nanomater Interfaces. .

Abstract

Two-dimensional (2D) hybrid organic-inorganic perovskites are an interesting class of semi-conducting materials. One of their main advantages is the large freedom in the nature of the organic spacer molecules that separates the individual inorganic layers. The nature of the organic layer can significantly affect the structure and dynamics of the 2D material; however, there is currently no clear understanding of the effect of the organic component on the structural parameters. In this work, we have used molecular dynamics simulations to investigate the structure and dynamics of a 2D Ruddlesden-Popper perovskite with a single inorganic layer (n = 1) and varying organic cations. We discuss the dynamic behavior of both the inorganic and the organic part of the materials as well as the interplay between the two and compare the different materials. We show that both aromaticity and the length of the flexible linker between the aromatic unit and the amide have a clear effect on the dynamics of both the organic and the inorganic part of the structures, highlighting the importance of the organic cation in the design of 2D perovskites.

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Conflict of interest statement

The authors declare no competing financial interest.

Figures

Figure 1
Figure 1
Large organic cations present in the examined structures. (a) n-Butylammonium (BA). (b) Phenylethylammonium (PEA). (c) Pyrene-o-butylammonium (POB).
Figure 2
Figure 2
Rotational autocorrelation function of the C–N bond in the three organic molecules at different temperatures. (a) 300 K. (b) 250 K. (c) 200 K. (d) 150 K. (e) 100 K. (f) 50 K.
Figure 3
Figure 3
Rotational autocorrelation function of the end C–C bond in BA and the vector across a phenyl group in PEA and POB. (a) 300 K. (b) 200 K. (c) 100 K.
Figure 4
Figure 4
Standard deviation of lead atom deviation from the lead plane.
Figure 5
Figure 5
(a, b) Average distance of the lead atom from its position at t = 0 versus time at (a) 300 and (b) 50 K. (c) Average distance in the range of 10–100 ps versus temperature.
Figure 6
Figure 6
Out-of-layer iodide and Pb–I–Pb angles for all structures versus temperature. (a) Average out-of-layer iodide angles. (b) Average Pb–I–Pb angles in the x direction. (c) Average Pb–I–Pb angles in the y direction. (d) Standard deviation of the out-of-layer iodide angles. (e) Standard deviation of the Pb–I–Pb angles in the x direction. (f) Standard deviation of the Pb–I–Pb angles in the y direction.
Figure 7
Figure 7
Positions of the first RDF peak for (a) lead and nitrogen and (b) iodide and nitrogen.
See this image and copyright information in PMC

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