Pressure-induced phase transition of BiOF: novel two-dimensional layered structures

Literature Information

Publication Date 2015-01-06
DOI 10.1039/C4CP05142D
Impact Factor 3.676
Authors

Dawei Zhou, Chunying Pu, Chaozheng He, Cheng Lu, Gang Bao


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Abstract

Bismuth oxide haloids BiOXs (X = Cl, Br, I) have received attention as photocatalytic materials after TiO2 in recent years due to their unique layered structures. Using an ab initio evolutionary methodology structure search method, we systematically investigate the evolution of BiOF structures under pressure. It is found that BiOF can maintain its layered structure up to 300 GPa. Three stable new phases with Pnma, Pm1 and Cmcm structure at a pressure of 10, 66, and 286 GPa have been identified for the first time. All the newly found phases are two-dimensional layered structures characterized by Bi–O slabs interleaved with F− anion slabs. Moreover, all three phases are indirect semiconductors with wide band gaps. It is found that pressure can cause great change in the band gaps of BiOF. The band gaps of the high-pressure phases of BiOF vary nearly linearly with pressure but exhibit different pressure trends. The electronic structure, structural stability, phase transition mechanisms and evolution of the Bi–O slabs of BiOF under pressure are discussed.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

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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