Coupling of organic cation and inorganic lattice in methylammonium lead halide perovskites: Insights into a pressure-induced isostructural phase transition

Yesudhas, Sorb; Burns, Randy; Lavina, Barbara; Tkachev, Sergey N.; Sun, Jiuyu; Ullrich, Carsten A.; Guha, Suchismita

doi:10.1103/physrevmaterials.4.105403

Title: Coupling of organic cation and inorganic lattice in methylammonium lead halide perovskites: Insights into a pressure-induced isostructural phase transition

Journal Article · Fri Oct 16 00:00:00 EDT 2020 · Physical Review Materials

DOI:https://doi.org/10.1103/physrevmaterials.4.105403· OSTI ID:1776843

Yesudhas, Sorb ^[1]; Burns, Randy ^[1]; Lavina, Barbara ^[2]; Tkachev, Sergey N. ^[3]; Sun, Jiuyu ^[1]; Ullrich, Carsten A. ^[1];

^[1]

Univ. of Missouri, Columbia, MO (United States)
Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS)
Univ. of Chicago, IL (United States). Center for Advanced Radiation Sources

Organic-inorganic hybrid metal-halide perovskite (OIHP) materials provide a tunable platform for engineering their optoelectronic properties. Although several high-pressure studies have been conducted from the OIHP family of single crystals and films, the exact nature of the dynamic coupling of the CH₃NH₃ (MA) cation with the octahedral lattice framework and the mechanisms responsible for the structural phase transformation under pressure are not well captured. By combined photoluminescence (PL), synchrotron-based x-ray diffraction, and Raman-scattering studies as a function of pressure from methylammonium lead bromide (MAPbBr₃), we shed light on an isostructural phase transition due to the coupling of the MA cation and the PbBr₆ lattice through hydrogen bonding. The sharp discontinuities at ~ 1 GPa and ~ 3 GPa in the PL peak positions correlate with the structural changes observed in high-pressure XRD and Raman-scattering studies. The electronic band edge as a function of pressure is calculated within density-functional theory. The PL peak position, intensity and width of the excitonic peak show significant changes at 2 GPa, which corroborate the changes observed in high-pressure Raman-scattering studies. The frequencies of the lattice modes and the C-H/N-H bending and stretching modes of the MA cation show anomalous changes and other nuances at 2 GPa. The suppression of rotational and orientational disorder of the organic moiety is initiated at 2 GPa and the ordering is completed by 3.0 GPa, leading to an order-disorder type cubic II (Im$$\overline{3}$$) to orthorhombic (Pnma) phase transition. Along with the revelation of an isostructural transformation at 2 GPa, this paper highlights the impact of molecular vibrations on the electronic properties of MAPbBr₃ under pressure.

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Research Organization:: Argonne National Lab. (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities Division; National Science Foundation (NSF)

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1776843

Journal Information:: Physical Review Materials, Vol. 4, Issue 10; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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