First-principles investigation of the photocatalytic properties of two-dimensional CdO/ZrSSe heterojunctions

IF 2.9 3区 化学 Q3 CHEMISTRY, PHYSICAL
Deming Ma, Xiaohan Hui, Xiaoyu Yang, Yuhui Fu, Zhen Cui, Lin Zhang, Weili Ji, Yang Shen, Enling Li
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引用次数: 0

Abstract

Two-dimensional van der Waals heterojunction materials have demonstrated significant potential for photocatalytic water splitting in hydrogen production, owing to their distinct electronic and optical properties. Among these materials, direct Z-scheme heterojunctions have attracted considerable attention in recent research. In this study, a novel CdO/ZrSSe heterojunction is designed using first-principles calculations. The structural stability, electronic properties, carrier mobility, optical absorption, and photocatalytic performance of this heterojunction are systematically investigated, with a particular focus on the influence of strain on the band structure. The results reveal that both type-I and type-II heterojunctions exhibit staggered, indirect bandgap structures, with bandgap values of 0.80 eV and 0.60 eV, respectively. A built-in electric field is established from the CdO layer to the ZrSSe layer, facilitating oxidation in the ZrSSe layer and reduction in the CdO layer. The highest carrier mobilities are calculated to be 462 cm2 V−1 s−1 and 2738 cm2 V−1 s−1, respectively. Under compressive strain, the bandgap widths of both I-CdO/ZrSSe and II-CdO/ZrSSe heterojunctions decrease, whereas tensile strain results in an increase in the bandgap width. Correspondingly, the optical absorption peaks of both heterojunctions are enhanced under compressive strain and diminished under tensile strain. These findings suggest that the performance of both type-I and type-II CdO/ZrSSe heterojunctions surpasses that of their individual monolayers, exhibiting a typical Z-scheme photocatalytic mechanism, and thus positioning them as promising high-efficiency catalysts for water splitting.

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来源期刊
Physical Chemistry Chemical Physics
Physical Chemistry Chemical Physics 化学-物理:原子、分子和化学物理
CiteScore
5.50
自引率
9.10%
发文量
2675
审稿时长
2.0 months
期刊介绍: Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.
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