PtS2/g-C3N4 van der Waals heterostructure: A direct Z-scheme photocatalyst with high optical absorption,solar-to-hydrogen efficiency and catalytic activity |
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| Affiliation: | 1. School of Materials Science and Engineering, Chang''an University, Xi''an, 710064, China;2. School of Information Engineering, Chang''an University, Xi''an, 710064, China;3. School of Physics, Shandong University, Jinan, 250100, China;4. Institute of Physics, Chinese Academy of Sciences, Beijing, 100190, China;1. Department of Catalytic Material, Institute of Nano Materials. Unjong District, Pyongyang, DPR Korea;2. Department of Computational Material, Institute of Physics. Unjong District, Pyongyang, DPR Korea;1. College of Chemistry, Fuzhou University, Fuzhou, Fujian 350108, China;2. State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian 350002, China;3. School of Physical Science and Technology, Shanghai Tech University, Shanghai 201210, China;1. Hunan Key Laboratory for Micro–Nano Energy Materials and Devices, School of Physics and Optoelectronics, Xiangtan University, Hunan 411105, China;2. Hunan Key Laboratory for Computation and Simulation in Science and Engineering, School of Mathematics and Computational Science, Xiangtan University, Hunan 411105, China |
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| Abstract: | Using two-dimensional semiconductors to build heterojunction as photocatalyst for water splitting is an important green and clean energy technology and has wide development prospects. Here, the monolayered PtS2 and g-C3N4 are used to build the direct Z-scheme van der Waals (vdW) heterostructure, and the structure, electrical, Bader charge, optical properties and solar-to-hydrogen efficiency are calculated in detail through first-principle calculations. The direct Z-scheme PtS2/g-C3N4 vdW heterostructure has an inherent type-II band alignment that enables it to reduce the photogenerated carriers aggregation, and it also possesses a decent band edge position to fully induce the redox reactions of decomposed water. The charge density shows that PtS2 monolayer is negatively charged while g-C3N4 monolayer is positively charged, and the interface potential drop of PtS2/g-C3N4 vdW heterostructure forms a built-in electric field with the direction from g-C3N4 to PtS2. The PtS2/g-C3N4 vdW heterostructure has suitable optical property, outstanding solar-to-hydrogen efficiency, high catalytic activity and thus a promising application prospect for photocatalytic water splitting. |
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| Keywords: | Structural stability Electronic property Photocatalytic water splitting Solar-to-hydrogen efficiency First-principles |
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