Band engineering of single-halogen layered Sillén oxyhalide, BaBiO2X (X = Cl, Br, and I): The role of lone-pair effect in photocatalysts
Source abstract
Abstract
Band structure engineering is an effective way to improve the performance of photocatalysis. Herein, layered oxyhalides, BaBiO 2 X (X = Cl, Br, and I), with single halogen layers were synthesized by using molten salt synthesis method. Density functional theory (DFT) calculation reveals that the valance band maximum (VBM) of BaBiO 2X mainly consists of O 2p orbitals, not halogen p orbitals (Cl-3 p, Br-4 p, and I-5 p ), which means that this X1 oxyhalide owns the stability against self-degradation by photogenerated holes during the photocatalytic process. Simultaneously, with the increasing of atomic number from BaBiO 2Cl to BaBiO 2I, the band gap ( E g) decreases from 3.523 eV to 2.777 eV. Eventually, BaBiO 2 I exhibits the highest photocatalytic RhB degradation performance among all samples, mostly owning to the enhanced light absorption and improved separation and migration efficiency of photogenerated carriers. This study provides a new idea for designing bismuth-based photocatalysts by band engineering to solve environmental pollution.
Source: expertdata · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Advanced Photocatalysis Techniques · Electronic and Structural Properties of Oxides · Layered Double Hydroxides Synthesis and Applications
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
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