Electronic and magnetic properties of Al-doped WS <sub/>2</sub> monolayer under strain

摘要： Magnetic properties of Al-doped WS2 monolayer under strain are investigated by ab initio methods. Without strain, the Al-doped WS2 monolayer is a nonmagnetic nano material. We applied strain to Al-doped WS2 monolayer from –10% to 10%. Under tensile strain, ranging from 3% to 10%, the system always keeps nonmagnetic and changes from semiconductor to metal-like material. The magnetic moment gets a maximum value of 3.03 lB at –3% compressive strain. However, the magnetic moment of system decreases to zero gradually as the compressive strain increases. The coupling among the 3s states of Al, 5d states of W and 3p states of S is responsible for the strong strain effect on the magnetic properties. Our studies predict Al-doped WS2 monolayer under strain to be candidates for application in spintronics.