Magnetic properties of silicene nanoribbons: A DFT study

Abstract

Magnetism of two-dimensional (2D) materials with bipartite lattice attracts increasingly attention, but the fundamental Lieb’s theory for predicting the magnetism of bipartite lattices is lack of clear physical picture. Here, an alternative approach to understand the magnetism of 2D materials is presented, in which bipartite lattice is proposed to preserve a potential magnetic order (each sublattice keeps the same spin). The electronic system with sp2 hybridization achieves this order by covalent sp2-σ or pz-π bonds concurrently, and proper edge morphology manifests this order. According to our approach, even silicene nanoribbon with armchair edges can show ferromagnetic ground states by proper design. This work would be helpful for designing spintronic devices.

Applying first principles to study the structural, electronic, and magnetic properties of Pr adsorbed ASiNRs

“…In summary, during chemisorption, there is a shift of electron charge from the 4f orbital (Pr) to the 3d orbital (Si) and a small part to 5p(Pr) of the Pr/ASiNRs system (see Figure 4). The results also correspond to the studies on the adsorption of metals on SiNRs or gemanene, graphene that the authors presented (Chen et al, 2013;Nzar Rauf Abdullahab et al, 2021;Pang et al, 2015;Wenhao Liu et al, 2017;Daniel Bahamon et al, 2021;Kent Gang et al, 2013;Yongxiu Sun et al, 2019;Vogt et al, 2012;Paola et al, 2011).…”

Origin of spin polarization in an edge boron doped zigzag graphene nanoribbon: a potential spin filter

“…For B_6ZGNR_C-H the spins at both the edges are oriented in the same direction. It is worth mentioning here that parallel alignment of moments between the two edges were achieved in a zigzag silicene nanoribbon with one of its edges passivated by atomic hydrogen while leaving the other one unpassivated [37]. However the shape and size of the spin density lobes at the carbon edge are different from those at the B edge, indicating that the origin of the moment at the two edges are different.…”

Structural and electronic properties of silver-adsorbed silicene nanoribbons: A first-principles study

“…There is a total charge shift on the 4s orbital from 13.52 e/Å 3 to 10.77 e/Å 3 ; these charges increase the total charge concentration at the 3p level from 15.74 e/Å 3 to 17.78 e/Å 3 , especially the 3d orbital of Si atoms increase the charge concentration from 1.51 e/Å 3 to 13.99 e/Å 3 . This is very suitable for the image on Band Structure and DOS (See Figure 4) [17][18][19][20][21].…”