Two‐Dimensional PdSi 2 N 4 /MoSi 2 N 4 Heterojunctions Used for Z‐Scheme Photocatalytic Water Splitting: A First‐Principles Study

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Photocatalytic water splitting using two‐dimensional (2D) materials has emerged as a promising approach for sustainable hydrogen production. In this study, we designed two PdSi 2 N 4 /MoSi 2 N 4 heterojunctions (S1 and S2) by stacking individual monolayer PdSi 2 N 4 /MoSi 2 N 4 together. In which the PdSi 2 N 4 /MoSi 2 N 4 heterojunctions with S1 configuration (S1‐HJ) are more stable. The S1‐HJ possesses an indirect bandgap of 2.08 eV and a type‐I band alignment, which transforms into a type‐II band alignment under a slightly compressive strain. Subsequently, we investigated the electronic structure, charge transfer optical, and photocatalytic properties for the S1‐HJ under −2% strain (S1‐HJ (−2%)) through first‐principles calculations based on density functional theory (DFT). The results demonstrate that the S1‐HJ is a Z‐scheme heterojunction, facilitating efficient charge separation and enhancing photocatalytic activity for water splitting. The work provides valuable insights for designing advanced 2D heterojunction photocatalysts for hydrogen energy applications.

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