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

Zhang, Rong; Cai, Weizhao; Bi, Tiange; Zarifi, Niloofar; Terpstra, Tyson; Zhang, Chuang; Verdeny, Z. Valy; Zurek, Eva; Deemyad, Shanti

doi:10.1021/acs.jpclett.7b01367

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

Journal Article · 10 July 2017 · Journal of Physical Chemistry Letters

DOI: https://doi.org/10.1021/acs.jpclett.7b01367 · OSTI ID:1409882

Zhang, Rong ^[1];

^[1]; Bi, Tiange ^[2]; Zarifi, Niloofar ^[2]; Terpstra, Tyson ^[3]; Zhang, Chuang ^[1];

^[1];

^[2];

^[1]

Univ. of Utah, Salt Lake City, UT (United States)
State Univ. of New York (SUNY), Buffalo, NY (United States)
State Univ. of New York (SUNY), Buffalo, NY (United States); D'Youville College, Buffalo, NY (United States)

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.

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Research Organization:: Univ. of Utah, Salt Lake City, UT (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: FG02-99ER45775; SC0014579; NA0002006

OSTI ID:: 1409882

Alternate ID(s):: OSTI ID: 1508276

Journal Information:: Journal of Physical Chemistry Letters, Vol. 8, Issue 15; ISSN 1948-7185

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 50 works

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