First-principles investigate on the electronic structure and magnetic properties of 3d transition metal doped honeycomb InS monolayer

In this paper, we comprehensively investigate the structural, electronic, and magnetic properties of 3d transition metal (TM, from Sc to Zn) doped InS nanolayers with and without strain using first-principles calculations. The structural optimization and formation energy results show that all configurations considered are reasonable. Additionally, TM doping has successfully implanted magnetism into InS material due to the efficient orbital hybridization of p-d exchange, except for the Sc- and Cu-doped systems. The Curie temperature of the short-range configuration of Cr-doped InS is 590.21 K, which is expected to achieve room temperature ferromagnetism. The value of the bandgap of pristine InS reaches a maximum at the application of −6% strain and transforms into a direct bandgap semiconductor. Under the condition of the coexistence of dopants and biaxial strain, the properties of magnetic semiconductors of Cr-doped systems are retained, and the tunable range of magnetic moments is significantly increased. Ni- and Zn-doped InS under the strain of 8 % become metallic materials and the magnetic moments were reduced to 1.15 μB and 0.39μB, respectively. This work paves the way for the application of InS-based materials in 2D spintronic devices.