The electronic and magnetic properties of functionalized silicene: a first-principles study
School of Physics and Technology, University of Jinan, Jinan, Shandong, 250022, People’s Republic of China
Nanoscale Research Letters 2012, 7:422 doi:10.1186/1556-276X-7-422Published: 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.