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Updated: Jun 27, 2026
Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
First-Principles Study of Electronic, Optical Adsorption, and Photocatalytic Water-Splitting Properties of a
Wenming Cheng1, Hao Pan1, Yuxing Zhang2
1School of Automotive and Transportation, Shenzhen Polytechnic University, Shenzhen 518055, China.
Abstract:
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.
