Enhanced stability and induced magnetic moments of silicene by substitutional doping of nickel

• Published in: Chemical physics letters 2018-08, Vol.706, p.202-207
• Main Authors: Li, Shuang, Ren, Ji-Chang, Ao, Zhimin, Liu, Wei
• Format: Article
• Language: English
• ISSN: 0009-2614; 1873-4448
• DOI: 10.1016/j.cplett.2018.06.003

[Display omitted] •Substitutional Ni provides an effective route to tune the magnetism of silicene.•Magnetic states show a unique dependence on site registration.•Ni present AFM spin states when substitutional Ni atoms are in the same lattice. Effective controlling of charge and magnetic states is critical to the use of magnetic nanostructures in quantum information devices, but still a challenging task. Substitutional doping of transition metal atoms provides an effective route to tune the magnetism of silicene and to enhance the stability of silicene. Here, by using density-functional theory calculations we explore the structure, stability, electronic, and magnetic properties of Ni-doped silicene. We find that magnetic states show a unique dependence on their site registration on the silicene. Specifically, Ni atoms present antiferromagnetic spin states when Ni atoms in the same lattice substitute two silicon atoms. In contrast, Ni atoms exhibit ferromagnetic spin states once located in different sublattices. Given that the pristine silicene is intrinsically nonmagnetic and unstable in air, through the coupling of ferromagnetic elements with silicene may provide an alternative avenue for widening their applications as spintronics.