Influence of Mo Doping on Electronic and Magnetic Properties of Monolayer Crx3: A First-Principles Study

In recent years two dimensional (2D) materials with intrinsic magnetism have drawn intense research interest due to their potential application in spintronic devices. Among them, chromium trihalide family has received much attention due to the exhibition of wide range of electronic and magnetic properties. Aiming to improve their spintronic properties, we have investigated the electronic and magnetic properties of mono-layer (ML) Mo-doped CrX3 (X = Cl, Br and I) using density functional theory (DFT) + Hubbard U approach. Our results show that substitution of Mo atom at the Cr site is energetically favorable. Magnetic ground state of all the members is found to be ferromagnetic (FM) which undergoes a transition to antiferromagnetic (AFM) state by applying both the compressive as well as the tensile strain. FM exchange interaction parameter and the estimated Curie temperature (T ( c )) of ML CrMoX6 are found to be significantly enhanced compared to the corresponding values of pristine CrX3. All the members of ML CrX3 show magneto-crystalline anisotropy energy (MAE) favoring an out-of-plane easy axis of magnetization. Our calculations further reveal that all three compounds exhibit semiconducting properties with reduced bandgap compared to the ML CrX3 family. This property can make them useful in spintronic applications.