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首页> 外文期刊>Russian Journal of Physical Chemistry >Adsorption and Diffusion of Halogen Gas Molecules on CH3NH3PbI3 Halide Perovskite Surfaces
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Adsorption and Diffusion of Halogen Gas Molecules on CH3NH3PbI3 Halide Perovskite Surfaces

机译：卤素气分子对CH3NH3PB13卤化物钙矾石表面的吸附和扩散

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摘要

The interactions between gas molecules and halide perovskite materials are important considerations for understanding the halide-perovskite-based devices. In this manuscript, we employ first principles calculations to investigate the adsorption of halogen gas molecules (I-2, Br-2, and Cl-2) on the prototypical halide perovskite CH3NH3PbI3 surfaces. The calculations show that the halogen gas molecules reside stably on the halide perovskite surfaces with different terminations. The adsorption of the halogen gases presents additional empty states near the conduction band of the halide perovskite materials, altering the surface charge transfer properties. In addition, the diffusion of the halogen gas into the halide perovskite surfaces reveals a dissociation tendency of the halogen molecules in the halide perovskite materials. This study contributes to fundamental understanding of adsorption processes involving halide perovskite materials.
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