Abstract
Using the density-functional theory approach, including Hubbard U correction, we investigate the defect structures consisting of vanadium (V) atoms embedded in a monolayer silicene. Specifically, we consider V-V atom pairs in antiferromagnetic (AFM), ferromagnetic (FM), and non-magnetic states, which are embedded in substitutional and interstitial sites. We determine the ground-state structures, formation and binding energies, electronic structures, induced magnetization, as well as the spin-exchange coupling between the V-V pair. For the substitutional vanadium atom pair, the stability of the AFM and FM spin configurations depends on the sublattice sites in which the V atoms are sited. When the V pair is located on a similar sublattice site type, the AFM spin alignment is more energetically favored, whereas when the pair is located in a different sublattice site, the FM interactions are more stable. However, the relative stability of the AFM or FM configurations changes rapidly as the separation between the V pair increases. Regarding the interstitial-hole V-V pair configurations, the most stable structure is when the pair is at the nearest-neighbor hole sites and is in an FM alignment. Also, at larger separations, the AFM or FM hole configurations are approximately degenerate in energy. Furthermore, we elucidate on the Ruderman-Kittel-Kasuya-Yosida, direct-exchange, and the superexchange interaction mechanisms in the vanadium-embedded silicene. In addition, we estimate a Curie temperature (T-c) of up to similar to 500 K for a silicene structure containing a V pair in the FM spin alignment. Such a high T-c, in addition to the stability of the material, suggests that vanadium-embedded silicene is a potential candidate material for spintronic device applications.