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Bridge role of weak chemical bonding in photocatalytic performance of asymmetric 2H-MoS2/BiOCl Janus heterostructure

The geometric and electronic structure, partial (band decomposed) charge density, charge transfer, electron localization function and photocatalytic mechanism of the asymmetric 2H-MoS2/BiOCl Janus heterostructure were systematically studied with first-principles density functional theory. Our calculations showed that there exist several newly formed weak Bi-S bonds with shorter bond lengths between BiOCl and 2H-MoS2 which act as an electron transport bridge along the direction perpendicular to the heterojunction interface. This newly weak bonds lead to the formation of occupied shallow defect levels approximately 0.0–0.9 eV below the bottom of the conduction band. Electrons located at these defect levels can easily jump into the conduction band as a donor energy level under thermal fluctuations and simultaneously further promote the effective separation of photo-generated electron-hole pairs in the BiOCl. The photogenerated electrons located around Bi-atom layer in the conduction band of BiOCl transfer to the valence band of 2H-MoS2 around the S-atom layer through the interface of the asymmetric 2H-MoS2/BiOCl Janus heterostructure, which significantly reduce photo-generated holes in the 2H-MoS2 and electrons in the BiOCl. The large numbers of photogenerated electrons from the 2H-MoS2 cannot recombine with holes owing to lack of sufficient holes. They will move to the surface and greatly improve the hydrogen production activity in the 2H-MoS2. While the photogenerated holes from the BiOCl will significantly improve the ability of BiOCl to oxidize pollutant in the water owing to the absence of sufficient electrons. Our studies provide new way for the design of asymmetric Janus double-layer heterostructures with newly formed weak chemical bonding.