Doping level and environment dependence of structural stability and magnetic properties in Mn-doped WS2 bilayer in first principles

We carried out first-principles electronic structure calculation to study the structural stability and magnetic properties of Mn-doped WS2 ultra-thin films within the density functional theory. Adopting various configurations of Mn doping into WS(2 )bilayer, we find that the magnetic phase can be manipulated among the ferromagnetic, antiferromagnetic, or ferrimagnetic phases by altering doping level and growth environment. Magnetic phase and strength are determined by magnetic coupling of Mn dopants 3d electrons which can be attributed crucially to the exchange interaction mediated by neighboring S atoms 3p electrons. Accompanying to the magnetic phase transition, the electronic structure reveals that transport properties switch from semiconducting with various bandgap to half-metallic states. This result implicates possible way to develop magnetic semiconductors based on Mn doped 2D WS2 ultra-thin films for spintronics applications.

Automated summary

In this study, first-principles electronic structure calculations were used to investigate the structural stability and magnetic properties of Mn-doped WS2 ultra-thin films. By adjusting the doping level and growth environment, the magnetic phase can be manipulated between ferromagnetic, antiferromagnetic, or ferrimagnetic phases. The magnetic phase and strength are determined by the magnetic coupling of Mn dopants' 3d electrons, which is crucially attributed to the exchange interaction mediated by neighboring S atoms' 3p electrons. Along with the magnetic phase transition, the electronic structure shows a switch from semiconducting to half-metallic states, suggesting a possible way to develop magnetic semiconductors for spintronics applications based on Mn-doped 2D WS2 ultra-thin films.