C2N/BlueP van der Waals hetero-structure: an efficient photocatalytic water splitting 2D material
文献情報
Weishan Cai, Jianwei Li, Xinyi Liu, Wen Xiong, Yi Zhou, Zhong Xu, Cong Ye
Constructing van der Waals (vdW) hetero-structures is an effective and feasible method to enhance two-dimensional (2D) materials with desired properties and to extend the application of the original materials. In this work, we establish a C2N/BlueP vdW hetero-structure and explore its photocatalytic water splitting performance by investigating the electronic structure, band edge alignment, charge transfer, optical absorption and strain response based on the density functional theory (DFT) method. Numerical results indicate that the C2N/BlueP hetero-structure possesses a proper direct bandgap and intrinsic type-II band alignment, which are beneficial to the space separation of photo-generated electron–hole pairs. The optical absorption of the hetero-structures is enhanced from the visible to ultraviolet light region compared with those of both individual monolayers. More importantly, the valence band maximum (VBM) is lower than the oxidation potential of water, and the conduction band minimum (CBM) is higher than the reduction potential of water, which indicates the proper photocatalytic potential for water splitting of the C2N/BlueP hetero-structure. By applying a small vertical pressure perpendicular to the hetero-structure with roughly 6% interlayer compression, both the band alignment and the optical absorption can be improved, which gives better performance of photocatalytic water splitting for the C2N/BlueP hetero-structure.
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掲載誌
Physical Chemistry Chemical Physics

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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