%0 Journal Article %1 doi:10.1021/acs.jpclett.7b01367 %A Zhang, Rong %A Cai, Weizhao %A Bi, Tiange %A Zarifi, Niloofar %A Terpstra, Tyson %A Zhang, Chuang %A Verdeny, Z. Valy %A Zurek, Eva %A Deemyad, Shanti %D 2017 %J The Journal of Physical Chemistry Letters %K perovskite stress %N 0 %P 3457-3465 %R 10.1021/acs.jpclett.7b01367 %T Effects of Nonhydrostatic Stress on Structural and Optoelectronic Properties of Methylammonium Lead Bromide Perovskite %U http://dx.doi.org/10.1021/acs.jpclett.7b01367 %V 0 %X We report synchrotron X-ray diffraction, photoconductivity, and photoluminescence investigations of methylammonium-lead-bromide (MAPbBr3) under various stress conditions, supported by density-functional-theory (DFT) calculations. The properties of MAPbBr3 show substantial dependence on the hydrostatic conditions. While nonhydrostatic compression of MAPbBr3 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···Br hydrogen-bonding interactions, affect the Pb–Br distance and the bandgap evolution under pressure.

@article{doi:10.1021/acs.jpclett.7b01367, abstract = { We report synchrotron X-ray diffraction, photoconductivity, and photoluminescence investigations of methylammonium-lead-bromide (MAPbBr3) under various stress conditions, supported by density-functional-theory (DFT) calculations. The properties of MAPbBr3 show substantial dependence on the hydrostatic conditions. While nonhydrostatic compression of MAPbBr3 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···Br hydrogen-bonding interactions, affect the Pb–Br distance and the bandgap evolution under pressure. }, added-at = {2017-07-18T11:10:08.000+0200}, author = {Zhang, Rong and Cai, Weizhao and Bi, Tiange and Zarifi, Niloofar and Terpstra, Tyson and Zhang, Chuang and Verdeny, Z. Valy and Zurek, Eva and Deemyad, Shanti}, biburl = {https://www.bibsonomy.org/bibtex/2a319a81360c39467f7cce719697e72c2/cgoehler}, description = {research 1..9 - acs.jpclett.7b01367}, doi = {10.1021/acs.jpclett.7b01367}, eprint = {http://dx.doi.org/10.1021/acs.jpclett.7b01367}, interhash = {262dfe862c02b0642daf4b38cd1c3369}, intrahash = {a319a81360c39467f7cce719697e72c2}, journal = {The Journal of Physical Chemistry Letters}, keywords = {perovskite stress}, note = {PMID: 28691486}, number = 0, pages = {3457-3465}, timestamp = {2017-07-18T11:10:08.000+0200}, title = {Effects of Nonhydrostatic Stress on Structural and Optoelectronic Properties of Methylammonium Lead Bromide Perovskite}, url = {http://dx.doi.org/10.1021/acs.jpclett.7b01367}, volume = 0, year = 2017 }