The two-dimensional MoSSe based heterostructures has attracted much attention due to its excellent physical and chemical properties. In this research, first principles study were used to investigate the stability, electronic structure and optical behavior of g-SiC/MoSSe vdW heterostructures, as well as the photocatalytic performance of the overall water splitting. This research found that the g-SiC/MoSSe vdW heterostructures was an indirect band gap semiconductor with a type II band alignment which indicated the reduction and oxidation reactions of water splitting were carried out in different layers. In addition, the 6.23 eV potential drop generated by the charges transfer in the interface region can effectively inhibit the photo-generated e⁻/h⁺ recombination which is beneficial to improve the carriers mobility and the existence lifetime. Significantly, the g-SiC/MoSSe vdW heterostructures has a relatively high optical absorption in the visible light region which can effectively utilize the solar energy comparing to g-SiC and MoSSe monolayers. At different pH of medium, the photocatalytic ability of g-SiC/MoSSe vdW heterostructures all satisfy the splitting of water. These fascinating properties indicate that g-SiC/MoSSe vdW heterostructures can be used as an efficient photocatalysts and have extraordinary application prospects.

基于二维MoSSe的异质结构由于其出色的物理和化学特性而备受关注。在这项研究中，首先要进行原理研究，以研究g-SiC / MoSSe vdW异质结构的稳定性，电子结构和光学行为，以及整个水分解的光催化性能。研究发现，g-SiC / MoSSe vdW异质结构是一种间接的带隙半导体，具有II型能带排列，这表明水分解的还原和氧化反应是在不同的层中进行的。另外，由电荷产生的6.23电子伏特的电势降的界面区域转移可有效地抑制该光经产生的E ^- / H ⁺重组，有利于提高载流子迁移率和存在寿命。重要的是，与g-SiC和MoSSe单层相比，g-SiC / MoSSe vdW异质结构在可见光区域具有相对较高的光吸收，可以有效利用太阳能。在不同pH值的介质中，g-SiC / MoSSe vdW异质结构的光催化能力均满足水的分裂。这些令人着迷的特性表明，g-SiC / MoSSe vdW异质结构可以用作有效的光催化剂，并具有非凡的应用前景。