Abstract
Density functional theory is used in this work to examine the photoelectric properties of the Hf2CO2/WSSe and the Zr2CO2/WSSe. The calculation results show that these heterojunctions have significant peaks of absorption in the visible region compared with intrinsic materials, indicating that they can effectively capture visible light. Furthermore, the change of Gibbs free energy tends to zero, which is beneficial to the spontaneous reaction of electrocatalytic water splitting to produce H2. Interestingly, by calculating photocurrent, we found that the maximum photocurrent of the Hf2CO2/WSSe reached 14.09 a02 /photon, and that of the Zr2CO2/WSSe up to 47.02 a02 /photon, which showed extremely high photoelectric response sensitivity, making Hf2CO2/WSSe and the Zr2CO2/WSSe can be used to design high-performance photodetector.
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