Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 8, Issue 15, Pages 3457-3465Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.7b01367
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Funding
- DOE-NNSA [DE-NA-0002006, DE-NA0001974]
- DOE-BES [DE-FG02-99ER45775]
- NSF
- National Science Foundation - Earth Sciences [EAR-1128799]
- Department of Energy-GeoSciences [DE-FG02-94ER14466]
- DOE Office of Science [DE-AC02-06CH11357]
- COMPRES under NSF Cooperative Agreement [EAR 11-57758]
- GSECARS through NSF grant [EAR-1128799]
- DOE [DE-FG02-94ER14466]
- Department of Energy Office of Science [DE-SC0014579]
- New York State Center of Excellence in Materials Informatics
- RENEW grant from the University at Buffalo
- NSF [DMR-1505817]
- Department of Energy National Nuclear Security Administration [DE-NA0002006]
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We report synchrotron X-ray diffraction, photoconductivity, and photoluminescence investigations of methylammonium-lead-bromide (MAPbBr(3)) under various stress conditions, supported by density-functional-theory (DFT) calculations. The properties of MAPbBr(3) show substantial dependence on the hydrostatic conditions. While nonhydrostatic compression of MAPbBr(3) leads to amorphization above 2.4 GPa, under quasi-hydrostatic (Ar) and hydrostatic (He) pressure, the sample remains in crystalline phases. A sequence of phase transitions between two cubic phases and orthorhombic Pnma phase is observed when using Ar, or no pressure-transmitting-medium (PTM). In helium-PTM only transitions between the two cubic structures and a new isostructural phase transition with a large volume collapse to a third cubic-phase at 2.7 GPa was observed. The photoluminescence measurements indicate a pressure induced band gap-narrowing in the cubic phase I, and a blue-shift in the orthorhombic structure. DFT calculations illustrate that the dynamics of the organic molecules and the inorganic lattice, coupled via the N-H center dot center dot center dot Br hydrogen-bonding interactions, affect the Pb-Br distance and the bandgap evolution under pressure.
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