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Title: Effects of Nonhydrostatic Stress on Structural and Optoelectronic Properties of Methylammonium Lead Bromide Perovskite

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.

Authors:
 [1]; ORCiD logo [1];  [2];  [2];  [3];  [1]; ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [1]
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  1. Department of Physics and Astronomy, University of Utah, 115S 1400E, Salt Lake City, Utah 84112, United States
  2. Department of Chemistry, State University of New York at Buffalo, Buffalo, New York 14260-3000, United States
  3. Department of Chemistry, State University of New York at Buffalo, Buffalo, New York 14260-3000, United States, Department of Chemistry, School of Arts and Science Education, D’Youville College, 591 Niagara Street, Buffalo, New York 14201, United States
Publication Date:
Research Org.:
Univ. of Utah, Salt Lake City, UT (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1409882
Alternate Identifier(s):
OSTI ID: 1508276
Grant/Contract Number:  
SC0014579; NA0002006; FG02-99ER45775
Resource Type:
Published Article
Journal Name:
Journal of Physical Chemistry Letters
Additional Journal Information:
Journal Name: Journal of Physical Chemistry Letters Journal Volume: 8 Journal Issue: 15; Journal ID: ISSN 1948-7185
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Zhang, Rong, Cai, Weizhao, Bi, Tiange, Zarifi, Niloofar, Terpstra, Tyson, Zhang, Chuang, Verdeny, Z. Valy, Zurek, Eva, and Deemyad, Shanti. Effects of Nonhydrostatic Stress on Structural and Optoelectronic Properties of Methylammonium Lead Bromide Perovskite. United States: N. p., 2017. Web. doi:10.1021/acs.jpclett.7b01367.
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Zhang, Rong, Cai, Weizhao, Bi, Tiange, Zarifi, Niloofar, Terpstra, Tyson, Zhang, Chuang, Verdeny, Z. Valy, Zurek, Eva, & Deemyad, Shanti. Effects of Nonhydrostatic Stress on Structural and Optoelectronic Properties of Methylammonium Lead Bromide Perovskite. United States. doi:10.1021/acs.jpclett.7b01367.
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Zhang, Rong, Cai, Weizhao, Bi, Tiange, Zarifi, Niloofar, Terpstra, Tyson, Zhang, Chuang, Verdeny, Z. Valy, Zurek, Eva, and Deemyad, Shanti. Mon . "Effects of Nonhydrostatic Stress on Structural and Optoelectronic Properties of Methylammonium Lead Bromide Perovskite". United States. doi:10.1021/acs.jpclett.7b01367.
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@article{osti_1409882,
title = {Effects of Nonhydrostatic Stress on Structural and Optoelectronic Properties of Methylammonium Lead Bromide Perovskite},
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},
abstractNote = {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.},
doi = {10.1021/acs.jpclett.7b01367},
journal = {Journal of Physical Chemistry Letters},
number = 15,
volume = 8,
place = {United States},
year = {2017},
month = {7}
}
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Journal Article:
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DOI: 10.1021/acs.jpclett.7b01367
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Figures / Tables:

Figure 1 Figure 1: Structures of various MAPbBr3 phases observed under high pressure. (a) Phase I, cubic phase having space group $Pm\bar{3}m$ viewed approximately along the [001] direction. (b) Phase II, cubic structure having space group $Im\bar{3}$ viewed approximately along the [001] direction. (c) Phase III, which is observed here when Hemore » was used as the PTM, and is isostructural to phase II, viewed approximately along the [001] direction. (d) Projection of phase IV orthorhombic structure with space group $Pnma$ along the [010] direction. The Glazer symbols are added for the corresponding phases. Color code: green Pb atoms, orange Br atoms. For clarity, the MA cations are not shown.« less
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