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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]
  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.:
Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1372234
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Physical Chemistry Letters; Journal Volume: 2017; Journal Issue: (8) ; 07, 2016
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.
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.
Zhang, Rong, Cai, Weizhao, Bi, Tiange, Zarifi, Niloofar, Terpstra, Tyson, Zhang, Chuang, Verdeny, Z. Valy, Zurek, Eva, and Deemyad, Shanti. 2017. "Effects of Nonhydrostatic Stress on Structural and Optoelectronic Properties of Methylammonium Lead Bromide Perovskite". United States. doi:10.1021/acs.jpclett.7b01367.
@article{osti_1372234,
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 = (8) ; 07, 2016,
volume = 2017,
place = {United States},
year = 2017,
month = 7
}
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  • Practical hybrid perovskite solar cells (PSCs) must endure temperatures above the tetragonal-cubic structural phase transition of methylammonium lead iodide (MAPbI3). However, the ionic and optical properties of MAPbI3 in such a temperature range, and particularly, dramatic changes in these properties resulting from a structural phase transition, are not well studied. Herein, we report a striking contrast at approximately 45 degrees C in the ionic/electrical properties of MAPbl3 owing to a change of the ion activation energy from 0.7 to 0.5 eV, whereas the optical properties exhibit no particular transition except for the steady increase of the bandgap with temperature. Thesemore » observations can be explained by the 'continuous' nature of perovskite phase transition. We speculate that the critical temperature at which the ionic/electrical properties change, although related to crystal symmetry variation, is not necessarily the same temperature as when tetragonal-cubic structural phase transition occurs.« less
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