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The electronic and magnetic properties of functionalized silicene: a first-principles study

Fu-bao Zheng and Chang-wen Zhang*

Author Affiliations

School of Physics and Technology, University of Jinan, Jinan, Shandong, 250022, People’s Republic of China

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Nanoscale Research Letters 2012, 7:422  doi:10.1186/1556-276X-7-422

Published: 28 July 2012


Based on first-principles calculations, we study the structural, electronic, and magnetic properties of two-dimensional silicene saturated with hydrogen and bromine atoms. It is found that the fully saturated silicene exhibits nonmagnetic semiconducting behavior, while half-saturation on only one side with hydrogen or bromine results in the localized and unpaired electrons of the unsaturated Si atoms, showing ferromagnetic semiconducting or half-metallic properties, respectively. Total energy calculations show that the half-hydrogenated silicene exhibits a ferromagnetic order, while the half-brominated one exhibits an antiferromagnetic behavior.

First-principles calculation; Silicene; Ferromagnetism; Curie temperature