Magnetism in Au-Supported Planar Silicene

Nanomaterials (Basel). 2021 Sep 29;11(10):2568. doi: 10.3390/nano11102568.


The adsorption and substitution of transition metal atoms (Fe and Co) on Au-supported planar silicene have been studied by means of first-principles density functional theory calculations. The structural, energetic and magnetic properties have been analyzed. Both dopants favor the same atomic configurations with rather strong binding energies and noticeable charge transfer. The adsorption of Fe and Co atoms do not alter the magnetic properties of Au-supported planar silicene, unless a full layer of adsorbate is completed. In the case of substituted system only Fe is able to produce magnetic ground state. The Fe-doped Au-supported planar silicene is a ferromagnetic structure with local antiferromagnetic ordering. The present study is the very first and promising attempt towards ferromagnetic epitaxial planar silicene and points to the importance of the substrate in structural and magnetic properties of silicene.

Keywords: 2D materials; Ab initio; Co; Fe; magnetism; silicene.