Electronic and magnetic properties of Al-doped WS₂ monolayer under strain

Abstract

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 μ_B 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.

Keywords:

• WS₂ monolayer
• nonmagnetic metal
• strain
• DFT calculations

Additional information

Funding

The work is supported by the Shanghai Committee of Science and Technology, China (Grant No. ZHT. K1507). We also thank the National Supercomputer Center in Shenzhen.