Effect of nickel impurity on structural, magnetic and electronic properties of WX2MLs (X = S, Se): An ab-initio study

Abstract

We have studied the spin dependent structural, electronic and magnetic properties of pristine and Ni doped WX2 (X = S, Se) 2D monolayers by using density functional theory (DFT). The doping process improves and control the electronic and magnetic properties of TMDCs which is essential for application in electronics, optoelectronics and spintronics. WX2MLs with Ni impurity shows ferromagnetic behaviour. Spin resolved energy band gap have been observed. The Ni doped WSe2 exhibits the characteristics of half metal with 0.88 (D) and 0.02 (D) eV energy band gap for up and down spin respectively. The WS2ML with Nickel impurity shows 1.03 (I) and 0.17 (D) eV energy band gap for up and down spin respectively. The total magnetic moment of both Ni doped WX2MLs is found to be approximately 4µB which is due to local effect of the dopant. The exclusive combination of magnetic response and narrow bandgap which expedite the application of spintronics and yields magnetic semiconductors.