Ion migration mechanism in all-inorganic Ruddlesden–Popper lead halide perovskites by first-principles calculations

Literature Information

Publication Date 2021-12-07
DOI 10.1039/D1CP03631A
Impact Factor 3.676
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Abstract

Ion migration under light illumination or electric field could cause several complex phenomena, such as hysteresis, phase segregation, and interface passivation, in optoelectronic devices based on hybrid organic–inorganic perovskites. The high ionic conductivity of metal halide perovskites can be ascribed to the lower migration barrier of halide anions, which has been demonstrated to be inhibited by the large organic layer of two-dimensional perovskite structures. However, in all-inorganic two-dimensional perovskites, the diffusion mechanism of halide anions has not been comprehensively studied. Herein, we investigate the diffusion mechanism of halide anions in all-inorganic Ruddlesden–Popper (RP) halide perovskites by first-principles calculations. In these all-inorganic perovskites, the inorganic CsI layer can also prevent halide diffusion between the adjacent octahedral slabs via the vacancy-hopping mechanism. However, intercalation provides an additional diffusion channel for halide interstitials, which promote in-plane diffusion in RP perovskites. These results reveal the migration properties of halide vacancies and interstitials in all-inorganic RP perovskites, which would be beneficial for exploring their novel optoelectronic applications.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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