Electronic structure and nearly room-temperature ferromagnetism in V-doped monolayer and bilayer MoS2

Abstract

The electronic structure, magnetic properties and ferromagnetic transition temperature (Tc) of Vandium (V) doped monolayer (ML) and bilayer (BL) MoS2 are investigated using density function theory (DFT) plus on-site Hubbard potential correction (U). The results show that substitution of V dopant atom at the Mo sites are energetically favorable and magnetic interaction between two dopants in ML and BL MoS2 oscillates from ferromagnetic (FM) to antiferromagnetic (AF) depending on atomic distance between dopants. Our result also shows that a pair of V dopants in different layers of BL MoS2 interacts antiferromagnetically. Moreover, it is obtained that interlayer interaction in BL MoS2 affects the magnetic interaction in V-doped BL MoS2. The calculated ferromagnetic transition temperatures (Tc) value for impurity concentration of 12.5% and 22.22% are 242 and 285 K, respectively, for ML phase. However, for BL phase T[Formula: see text] values are 187 and 256 K for concentration of 6.25% and 11.11%, respectively, these values are closer to room-temperature. Our calculations indicate that, V-doped ML and BL MoS2 are promising candidates for 2D dilute magnetic semiconductors for spintronics applications.