研究目的
Investigating the electronic and optical properties of two-dimensional CdS/g-C6N6 heterostructures for visible light photocatalysis.
研究成果
The CdS/g-C6N6 heterostructures are promising for photocatalytic water-splitting due to their appropriate bandgaps for visible light absorption, suitable band alignments for water redox processes, and the formation of a built-in electric field that promotes carrier separation.
研究不足
The study is theoretical and relies on computational models, which may not fully capture all real-world conditions and interactions.
1：Experimental Design and Method Selection:
The study employs hybrid density functional theory (HSE06) to calculate and discuss the electronic and optical properties of 2D CdS/g-C6N6 heterostructures.
2：Sample Selection and Data Sources:
The heterostructures are built by sitting a 3×3 supercell of CdS nanosheet on a original g-C6N6 cell with a 18 ? vacuum space to eliminate interactions between adjoining heterostructures.
3：List of Experimental Equipment and Materials:
The Vienna ab initio simulation package (VASP) is used for DFT calculations, with GGA-PBE for geometric optimization and HSE06 for property calculations.
4：Experimental Procedures and Operational Workflow:
The study involves geometric optimization, electronic structure calculations, and optical absorption curves calculation based on the imaginary part of the dielectric constant.
5：Data Analysis Methods:
The DOS, PDOS, and band structures are analyzed to understand the electronic and optical properties.
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