Phase transition and mechanical properties of cesium bismuth silver halide double perovskites (Cs2AgBiX6, X = Cl, Br, I): a DFT approach

Literature Information

Publication Date 2020-02-05
DOI 10.1039/C9CP05342E
Impact Factor 3.676
Authors

Javad Beheshtian


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Abstract

Double perovskite-based silver and bismuth Cs2AgBiX6 (X = Cl, Br, I) have shown a bright future for the development of low-risk photovoltaic devices due to their high stability and non-toxicity of their elements, unlike Pb-based perovskites. Despite the great focus on the optoelectronic properties of Cs2AgBiX6 double perovskites, there are limited studies on the behavior of their structural properties. Herein, we carefully examined the cubic structure of Cs2AgBiX6 double perovskites, identifying a pseudo-cubic (ps-cubic) phase, which is similar to the initial cubic phase. The observed pseudo-cubic phase is more consistent with previous experimental results demonstrating higher elastic properties, which are useful for designing optoelectronic devices.

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Source Journal

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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