Effects of Nonhydrostatic Stress on Structural and Optoelectronic Properties of Methylammonium Lead Bromide Perovskite
Rong Zhang,Weizhao Cai,Tiange Bi,Niloofar Zarifi,Tyson Terpstra,Tyson Terpstra,Chuang Zhang,Z. Valy Verdeny,Eva Zurek,Shanti Deemyad +9 more
TL;DR: 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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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 ...
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Citations
Intercalating Helium into A-Site Vacant Perovskites
TL;DR: In this article , the properties of perovskites with helium atoms on their A-sites up to pressures of 10 GPa were studied via density functional theory (DFT) calculations.
Pressure-induced shape and color changes and mechanical-stimulation-driven reverse transition in a one-dimensional hybrid halide
Die Zhang,Boyang Fu,W. He,Hengtao Li,F. S. Liu,Luhong Wang,Haozhe Liu,Liujiang Zhou,Weizhao Cai +8 more
TL;DR: A one-dimensional hybrid halide exhibits pressure-induced shape and color changes, and undergoes a reverse transition upon mechanical stimulation, demonstrating dynamic behavior similar to organic crystals and metal complexes through molecular reconfiguration.
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Clarifying the Nature of Pressure-Induced Phases of MAPbBr3 by ab initio Molecular Dynamics
20 Feb 2023
TL;DR: In this paper , pressure-induced phases of hybrid perovskite MAPbBr3 were investigated at room temperature in a pressure range 0-2.8 GPa by ab initio molecular dynamics.
Pressure-induced Phase Transition in Transition Metal Trifluorides
TL;DR: In this paper , a phase transition of TiF3, from R-3c to Pnma phase, was predicted at high pressure, accompanied by the destruction of the TiF6 octahedra and formation of the 8 square antiprismatic units.
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