研究目的
Investigating the possibility to realize 2D MNX monolayers by exfoliating corresponding bulks and their potential application to photocatalytic water splitting, as well as the construction and properties of MNX/GaS heterostructures.
研究成果
The study demonstrates that MNX monolayers can be exfoliated from their corresponding bulks to form stable membranes with potential applications in photocatalytic water splitting. MNX/GaS heterostructures facilitate effective charge separation and band gap narrowing, making them promising candidates for photocatalytic materials. The band gaps and band edge positions can be further tuned by biaxial strain to match the redox potentials of water.
研究不足
The study is theoretical and based on first-principles calculations, which may not fully capture all experimental conditions and complexities. The practical exfoliation and stability of MNX monolayers in real-world applications need further experimental validation.
1：Experimental Design and Method Selection:
First-principles calculations based on density functional theory (DFT) are performed to investigate the electronic properties and stability of MNX monolayers and MNX/GaS heterostructures. The Vienna ab initio simulation package (VASP) is used with the Perdew-Burke-Ernzerhof generalized gradient approximation (GGA) and the method of Grimme (DFT-D3) for van der Waals (vdW) interaction correction. The Heyd–Scuseria–Ernzerhof (HSE06) hybrid functional is adopted for accurate electronic structures and band edge position calculations.
2：Sample Selection and Data Sources:
The study focuses on MNX (M=Zr, Hf; X=Cl, Br, I) monolayers and their heterostructures with GaS monolayer. The geometric structures and electronic properties are analyzed based on theoretical models.
3：List of Experimental Equipment and Materials:
Computational tools include VASP for DFT calculations, with PAW potentials and a plane-wave cutoff energy of 500 eV. The convergence criteria for energy and force are set to 1×10-5 eV and 0.01 eV ?-1, respectively.
4：01 eV ?-1, respectively.
Experimental Procedures and Operational Workflow:
4. Experimental Procedures and Operational Workflow: The cleavage energy is calculated to evaluate the possibility of exfoliating MNX monolayers. Phonon band structures and first-principles molecular dynamics (MD) simulations are performed to confirm stability. The electronic properties, including band structures and density of states (DOS), are analyzed. MNX/GaS heterostructures are constructed to investigate charge separation and band gap tuning.
5：Data Analysis Methods:
The band edge positions are aligned with respect to the water redox potentials to assess photocatalytic water splitting potential. The effect of biaxial strain on the band gaps and band edge positions of MNX/GaS heterostructures is analyzed.
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