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
Stabilizing Polar Domains in MAPbBr3 via the Hydrostatic Pressure-Induced Liquid Crystal-like Transition.
TL;DR: In this paper , pressure-induced phases of MAPbBr3 were investigated at room temperature in the range of 0-2.8 GPa by ab initio molecular dynamics.
2
Pressure induced structural and electronic band transition in CsPbBr3
Dongzhou Zhang,Sagarmoy Mandal,Duck Young Chung,Jingui Xu,Nannan Shan,Mercouri G. Kanatzidis,Ming Chen +6 more
TL;DR: Pressure-induced structural and electronic band transitions occur in CsPbBr3, exhibiting a phase transition from cubic to orthorhombic structure and a bandgap reduction, indicating potential applications in optoelectronic devices under high-pressure conditions.
First-principles study of magnetic properties of the transition metal ion-doped methylamonium lead bromide
TL;DR: In this article , the magnetic properties of MAPbBr 3 have been theoretically studied under the framework of density functional theory and the total density of state calculations have been performed to understand the magnetic behavior.
1
Computational High-Pressure Chemistry: Ab Initio Simulations of Atoms, Molecules and Extended Materials in the Gigapascal Regime
Felix Zeller,Chieh‐Min Hsieh,Wilke Dononelli,Tim Stauch +3 more
- 01 Dec 2023
TL;DR: High-pressure chemistry simulations involve the use of various computational tools to study systems ranging from single atoms to extended materials under high pressure. These tools enable the calculation of structural, electronic and spectroscopic changes, and allow for the simulation of pressure-induced chemical reactions and crystal structure transitions.
1
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