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Preserving a robust CsPbI3 perovskite phase via pressure-directed octahedral tilt.


ABSTRACT: Functional CsPbI3 perovskite phases are not stable at ambient conditions and spontaneously convert to a non-perovskite ? phase, limiting their applications as solar cell materials. We demonstrate the preservation of a black CsPbI3 perovskite structure to room temperature by subjecting the ? phase to pressures of 0.1 - 0.6?GPa followed by heating and rapid cooling. Synchrotron X-ray diffraction and Raman spectroscopy indicate that this perovskite phase is consistent with orthorhombic ?-CsPbI3. Once formed, ?-CsPbI3 could be then retained after releasing pressure to ambient conditions and shows substantial stability at 35% relative humidity. First-principles density functional theory calculations indicate that compression directs the out-of-phase and in-phase tilt between the [PbI6]4- octahedra which in turn tune the energy difference between ?- and ?-CsPbI3, leading to the preservation of ?-CsPbI3. Here, we present a high-pressure strategy for manipulating the (meta)stability of halide perovskites for the synthesis of desirable phases with enhanced materials functionality.

SUBMITTER: Ke F 

PROVIDER: S-EPMC7815753 | biostudies-literature | 2021 Jan

REPOSITORIES: biostudies-literature

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Preserving a robust CsPbI<sub>3</sub> perovskite phase via pressure-directed octahedral tilt.

Ke Feng F   Wang Chenxu C   Jia Chunjing C   Wolf Nathan R NR   Yan Jiejuan J   Niu Shanyuan S   Devereaux Thomas P TP   Karunadasa Hemamala I HI   Mao Wendy L WL   Lin Yu Y  

Nature communications 20210119 1


Functional CsPbI<sub>3</sub> perovskite phases are not stable at ambient conditions and spontaneously convert to a non-perovskite δ phase, limiting their applications as solar cell materials. We demonstrate the preservation of a black CsPbI<sub>3</sub> perovskite structure to room temperature by subjecting the δ phase to pressures of 0.1 - 0.6 GPa followed by heating and rapid cooling. Synchrotron X-ray diffraction and Raman spectroscopy indicate that this perovskite phase is consistent with ort  ...[more]

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