First-Principles Study on the Effect of VI Group Elements Modification on the Electronic Properties of Two-Dimensional AlN

Abstract

Abstract: 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.

Key words: two-dimensional AlN, VI group element, modification, first-principle, electronic structure, magnetic

CLC Number:

O469

MO Qiuyan, OU Manlin, ZHANG Song, JING Tao, WU Jiayin. First-Principles Study on the Effect of VI Group Elements Modification on the Electronic Properties of Two-Dimensional AlN[J]. JOURNAL OF SYNTHETIC CRYSTALS, 2024, 53(9): 1620-1628.

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