Strain control of the electronic structures, magnetic states, and magnetic anisotropy of Fe doped single-layer MoS2

Abstract Developing effective method to manipulate electronic structures, magnetic states of two-dimensional (2D) materials is vital to realize its application in nanoscale devices. In present work, we investigate the strain control of magnetic states and magnetic anisotropy of single Fe atom doped single-layer MoS 2 (Fe–MoS 2 ) sheet using density functional theory (DFT). When the biaxial tensile strain reaches 3.5%, the system undergoes transition of magnetic state from 2.04 μ B to 4 μ B . Some excellent electronic features, such as spin-gapless semiconductor and bipolar magnetic semiconductor are induced in Fe–MoS 2 system by the strain. Moreover, the magnetic anisotropy energy is sensitive to the strain. Fe–MoS 2 system shows spin reorientation transition from out-of-plane to in-plane magnetization when the strain is larger than 3%. The effective approach of controlling and switching magnetism of Fe–MoS 2 will broaden its application in spintronics.