التفاصيل البيبلوغرافية
| العنوان: |
Direct Z-scheme MoSTe/g-GeC heterostructure for photocatalytic water splitting: A first-principles study. |
| المؤلفون: |
Ma, Deming1 (AUTHOR) xautmdm@163.com, Li, Huan1 (AUTHOR), Wang, Jiahao1 (AUTHOR), Hu, Jinchi1 (AUTHOR), Yang, Xiaoyu1 (AUTHOR), Fu, Yuhui1 (AUTHOR), Cui, Zhen2 (AUTHOR), Li, Enling1 (AUTHOR) |
| المصدر: |
International Journal of Hydrogen Energy. Jan2024:Part C, Vol. 51, p1216-1224. 9p. |
| مصطلحات موضوعية: |
*ABSORPTION coefficients, *LIGHT absorption, *DENSITY functional theory, *HETEROJUNCTIONS, *OXIDATION-reduction reaction, *OPTICAL properties |
| مستخلص: |
In this paper, based on the first-principle calculations of hybrid density functional theory, the MoSTe/g-GeC of the Z-scheme heterostructure is constructed. The stability, electronic properties, optical absorption properties, and photocatalytic mechanism of the heterostructure is investigated. The band structure of MoSTe/g-GeC heterostructure is staggered, and the bandgap is 0.47 eV. The built-in electric field from g-GeC to MoSTe, with a size of 1.03 eV. The optical absorption coefficient of MoSTe/g-GeC heterostructures is significantly higher than that of MoSTe and g-GeC layer. When pH ranges from 0 to 7, the reduction reaction occurs in g-GeC layer, and the oxidation reaction occurs in the MoSTe layer. In the MoSTe/g-GeC heterostructure under different stresses, the band structure is arranged in a staggered manner. Importantly, under tensile strain, the bandgap of MoSTe/g-GeC heterostructure can be changed from the indirect into a direct bandgap. The bandgap of heterostructure decreases under the strain. In addition, the analysis of the photocatalytic mechanism shows that the redox reaction of the MoSTe/g-GeC heterostructure occurs on the layer with strong redox ability, and their light absorption ability is significantly enhanced compared to single-layers, which effectively improves the photocatalytic properties. It's a potential high-efficiency photocatalytic materials for direct Z-scheme heterostructure. In this paper, the stability, electronic properties, optical absorption properties, and photocatalytic mechanism of the MoSTe/g-GeC heterostructure is systematically studied. The results show that the heterostructure is a direct z-scheme heterostructure, and the photocatalytic performance is better than that of MoSTe and GeC monolayers. [Display omitted] • MoSTe/g-GeC heterostructure is a direct Z-scheme heterostructure, which is suitable for photocatalytic water splitting. • MoSTe/g-GeC heterostructure has excellent absorption coefficient (9.8 × 104 cm−1) in the visible and ultraviolet ranges. • The bandgap of MoSTe/g-GeC heterostructure can change from indirect bandgap to direct bandgap under partial strain. [ABSTRACT FROM AUTHOR] |
| قاعدة البيانات: |
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