| Autor: |
Ding, Jian-Xin, Zhang, Yan, Xie, Kang-Xin, Qiang, Zhi-Bo, Chen, Hua-Xin, Duan, Li, Ni, Lei, Fan, Ji-Bin |
| Předmět: |
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| Zdroj: |
CrystEngComm; 2/14/2024, Vol. 26 Issue 6, p783-795, 13p |
| Abstrakt: |
In this study, first-principles calculations were used to investigate in detail the structural, electronic, optical, and photocatalytic properties of PtS2/GeC heterostructures. The calculations demonstrate that the PtS2/GeC heterostructure has favorable stability with an inherent type-II (staggered) band alignment and a much smaller indirect bandgap of 0.83 eV than those of 2.59 and 2.80 eV for constructional PtS2 and GeC monolayers, respectively. The GeC layer transfers 0.11 ‖e‖ to the PtS2 layer and leads to a 1.3 eV potential drop, both resulting in a built-in electric field Ein from the GeC side to the PtS2 side. Both the Ein and band edge bending make the direct Z-scheme PtS2/GeC heterostructure a promising photocatalyst with the oxidation and reduction reactions achieved respectively on the PtS2 and GeC layers with high catalytic activity. The PtS2/GeC heterostructure has a higher solar-to-hydrogen (STH) energy conversion efficiency of 56.69% than that of a few previously reported photocatalytic materials. The PtS2/GeC heterostructure's ability to absorb solar light in the visible and infrared spectrum can be significantly enhanced by tensile strain. Therefore, the newly designed direct Z-scheme PtS2/GeC heterostructure is a promising photocatalyst with high STH efficiency for overall water splitting under acidic, alkaline, and neutral conditions and in large-strain regions. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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