Transition Metal Doped Bismuthene and Mn-Bi/CrI3 Heterostructure for High Anisotropy Energy and Half-Metallicity

Magnetic anisotropy energy (MAE) of two-dimensional (2D) magnetic materials is the key parameter for designing next-generation spintronic devices. Here, using first-principle calculations based on density functional theory (DFT), the variance in MAE and other magnetic properties is observed for transition metal (TM) doped bismuth monolayer (bismuthene). This doped system shows a significant modulation in the magnetic moment, MAE, Curie temperature T_c, and charge transfer. However, Mn-doped bismuthene exhibits half-metallicity with a maximum magnetic moment of 4μB (Bohr magneton) that is 17% higher than Fe-doped bismuthene. The maximum MAE extracted for Mn-doped bismuthene is 27.51% higher than the Ti-doped system. On the basis of these findings, the electronic and magnetic characteristics of Mn-doped bismuthene (Mn-Bi) and monolayer CrI₃ van der Waals (vdW) heterostructures are also investigated. In Mn-Bi/CrI₃ van der Waals heterostructure, the half-metal Mn-Bi can induce the half-metallicity in CrI₃ through charge transfer. Compared to other doped systems, Mn-Bi presents the most favorable magnetic properties. Thus, Mn-Bi/CrI₃ heterostructure paves the path for the development of spintronic devices.