研究目的
To investigate the electronic and photocatalytic properties of 3d transition metal doped 2H-MoSe2 for developing MoSe2-based photocatalysts.
研究成果
Sc- and Ti-doped 2H-MoSe2 demonstrate excellent photocatalytic activity by suppressing the recombination of photogenerated e-/h+, separating HOMO and LUMO, enhancing oxidizability of photogenerated h+, and increasing the number of photocatalytic active sites. This work provides important guidance for developing 2H-MoSe2-based photocatalysts.
研究不足
The study is based on theoretical calculations and lacks experimental validation. The photocatalytic activity under real-world conditions may vary due to factors not considered in the simulations.
1：Experimental Design and Method Selection:
First-principles calculations were performed using the Vienna Ab-initio Simulation Package (VASP) based on the Projected Augmented Wave (PAW) potential approach. The Perdew-Burke-Ernzerhof (PBE) function of the generalized gradient approximation (GGA) was used as the exchange correlation function.
2：Sample Selection and Data Sources:
A 3×3×1 supercell of 2H-MoSe2 with 18 Mo and 36 Se atoms was used to simulate the doping model of 3d TM atoms.
3：List of Experimental Equipment and Materials:
VASP software for first-principles calculations.
4：Experimental Procedures and Operational Workflow:
The formation energy, electronic structure, and photocatalytic properties of TM-doped 2H-MoSe2 were calculated. The total energy was corrected using the Grimme’s DFT-D2 method to describe the VDW interactions.
5：Data Analysis Methods:
The effective mass of photogenerated carriers was calculated to quantify the recombination rate of impurity levels (ILs).
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