Construction method of heterojunction photocatalytic material model based on two-dimensional black phosphorus

Abstract

The invention discloses a construction method of a heterojunction photocatalytic material model based on two-dimensional black phosphorus. The construction method comprises the following steps: 1, establishing a BP bulk material model with a layered structure; 2, establishing a BiVO4 bulk material model; 3, uniformly cutting (010) crystal faces of the BP body material model prepared in the step 1to obtain phosphorene, and uniformly cutting (010) crystal faces of the BiVO4 body material model prepared in the step 2 to obtain a BiVO4 thin layer; 4, establishing 3 * 4BP (010) supercells according to the phosphorene prepared in the step 3, establishing BiVO4 (010) supercells according to the BiVO4 thin layer prepared in the step 3, and vertically superposing the 3 * 4BP (010) supercells on the BiVO4 (010) supercells to obtain a BP / BiVO4 (010) heterojunction model. The method is suitable for a photocatalysis system.

Description

technical field [0001] The invention belongs to the technical field of two-dimensional heterojunction theoretical modeling, and in particular relates to a method for constructing a heterojunction photocatalytic material model based on two-dimensional black phosphorus. Background technique [0002] In recent years, many researchers have shifted the research focus of two-dimensional materials to black phosphorus. In 2014, through mechanical exfoliation of black phosphorous materials, successfully obtained graphene, g-C 3 N 4 、MoS 2 Few-layer black phosphorus (BP) two-dimensional materials with excellent properties. Furthermore, theoretical and experimental results show that the bandgap of BP varies with the number of layers, from 0.35 eV in bulk to 2 eV in monolayer. However, BP is easily oxidized and dissolved in the natural environment, forming phosphoric acid on the surface, and exposed to air for a long time, the volume of BP morphology increases by more than 200%, whi...

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Problems solved by technology

[0003] Currently, many BP-based heterostructures have been constructed to protect BP from dissolution under oxygen and humidity conditions and to improve its application in water splitting, among which BP and bismuth vanadate (BiVO 4 ) The principle of heterojunction photocatalysis is still unclear, BP / BiVO 4 The structural stability and electronic properties such as band structure and interfacial charge transfer have not been fully analyzed

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