Effect of Ⅵ group elements(O,S,Se,Te)modification on the electronic properties of two-dimensional AlN were investigated by first-principles calculation method using density functional theory.The calculation results indicate that after O modification,the energy bands of the two-dimensional AlN system undergo splitting,thereby transforming into magnetic materials.After modification with S,Se and Te,the electron density of states curves of the two-dimensional AlN exhibit complete spin up and spin down symmetry,forming a non-magnetic structure.From the density of states graph,it can be seen that the density of states near the Fermi level is mainly contributed by the p-state electrons of the modified atom and the p-state electrons of the N atom.The bottom of the conduction band gradually moves towards the lower energy region,causing the absorption wavelength threshold of two-dimensional AlN to shift from the ultraviolet region to visible light.Therefore,the modified two-dimensional AlN improves its photocatalytic efficiency and has the potential to be used in the visible light responsive optoelectronic and spin electronic devices.
关键词
二维AlN/Ⅵ族元素/修饰/第一性原理/电子结构/磁性
Key words
two-dimensional AlN/Ⅵ group element/modification/first-principle/electronic structure/magnetic
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