Tuning the electronic and magnetic properties of graphene-like AlN nanosheets by surface functionalization and thickness

Literature Information

Publication Date 2015-03-23
DOI 10.1039/C5CP00123D
Impact Factor 3.676
Authors

W. X. Zhang, T. Li, S. B. Gong, C. He, L. Duan


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Abstract

In this paper, the structural, electronic, and magnetic properties as well as the relative stabilities of fully and partially hydrogenated AlN nanosheets have been systematically investigated by first-principles calculations based on density functional theory. The results indicate that full hydrogenation is more energetically favorable for thinner AlN nanosheets, whereas semi-hydrogenation at N sites is preferred for thicker ones. Moreover, semiconductor → half-metal → metal transition with nonmagnetic → magnetic transfer can be achieved for AlN nanosheets by surface hydrogenation and increasing nanosheet thickness. The diverse electronic and magnetic properties highlight the potential applications of AlN nanosheets in electronics and spintronics.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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