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First-principles study of the effects of Li/Na/K doping and point defects on the magnetic and photocatalytic properties of monolayer GaN (001)
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DOI：10.1016/j.vacuum.2024.113156.png)
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Abstract
En 中文
In the experimental preparation of monolayer GaN (0 0 1) by chemical-vapor deposition, H impurities inevitably remain, and the intrinsic defect VGa inevitably forms. In this research, generalized gradient approximation + U plane-wave ultrasoft pseudopotentials are computed using the density-functional theory framework. The effects of Li/Na/K doping and point defect (Hi-VGa) coexistence on the magnetic properties and photocatalytic properties of monolayer GaN (0 0 1) surfaces are investigated. Results show that the monolayer Ga34MN36 (M = Li/ Na/K) (0 0 1) surfaces are magnetic, and the source of its magnetism is primarily the itinerant electrons of N2ions. The monolayer Ga34MHiN36 (0 0 1) surfaces are relatively more stable, and the separation degree of carriers is better than the monolayer Ga34MN36 (0 0 1) surfaces. In particular, the monolayer Ga34LiHiN36 (0 0 1) surface has a large electric-dipole moment, strong carrier activity, strong absorption efficiency, and strong oxidationreduction properties. Therefore, the monolayer Ga34LiHiN36 (0 0 1) surface is the most suitable photocatalyst.
Keywords:
Monolayer GaN
Li/Na/K doping
Photocatalytic
First principles
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3.9
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