Electronic properties and magnetism of CrCl3 nanoribbons

Abstract

Two dimensional material chromium trihalide CrX3 (X = F, Cl, Br and I) has received tremendous attention due to its electronic and magnetic properties. It is perceived as unique for exhibiting long range ferromagnetic ordering in two dimensions. Lowering the dimensionality by cutting monolayers along fixed directions leads to nanoribbons of CrX3, which have edges with dangling bonds and reduced symmetry. We study four different types of nanoribbons of CrCl3 in this paper. Two of these are with Cl atom termination and two others with alternating Cl and Cr termination. These ribbons occur in stable structures with armchair and zigzag edges. We study the effect of ribbon width on the stability by computing the cohesive energy of these ribbons. Thermal stability is also examined by ab-initio MD simulations. The four different types of nanoribbons studied are found to be semiconductors. All the nanoribbons are magnetic in the ground state, with some ribbons having an increased magnetic moment compared to monolayer magnetic moment, while others have a reduced magnetic moment. CrCl3 nanoribbons offer the possibility of designing nanostructures with requisite electronic and magnetic properties, for applications to spintronic and magnetic devices.