First-Principles Study of Electronic, Optical Adsorption, and Photocatalytic Water-Splitting Properties of a Strain-Tuned BTe/PtS2 vdW Heterstructure

The structural, electronic, optical, transport and photocatalytic properties of the BTe/PtS2 vdW heterojunction are investigated by the density functional theory approach. The results reveal that applying the tensile effect can significantly impact the material’s properties. The bandgap values of BTe, PtS2 and BTe/PtS2 vdW heterojunction are 1.599 eV, 1.756 eV and 1.19 eV, respectively. The bandgap decreases as the percentage of applied tensile effect increases. Moreover, the photocatalytic water decomposition of BTe/PtS2 vdW heterojunction is significantly broadened in the pH range compared with that of the two monolayers. In conclusion, the BTe/PtS2 vdW heterojunction can be used as an efficient photocatalytic material for optoelectronic devices and photocatalysis.