Electronic structures and magnetism of MTe2 (M = Cr, V, and Fe) monolayer nanoribbons

Abstract

Inspired by the fabrication of the transition metal dichalcogenide nanoribbons with well-defined atomically precise edges, we study the stability, electronic structures, and magnetism of MTe2 (M = Cr, V, and Fe) monolayer nanoribbons. The calculations indicate that all three types of monolayers can form structurally stable zigzag (ZNR) and armchair (ANR) nanoribbons, which significantly alter the properties of the monolayer films, as shown in Table I. For the zigzag nanoribbons, CrTe2-ZNR transitions from a non-magnetic semiconductor to a ferrimagnetic metal. VTe2-ZNR transforms from a ferromagnetic semiconductor to a ferrimagnetic metal. FeTe2-ZNR mostly maintains the characteristics of the monolayer. For the armchair nanoribbons, CrTe2-ANR exhibits ferrimagnetism. The electrical conductivity is related to the width. CrTe2-ANR with narrow width is semiconducting, while wider ones are metallic. VTe2-ANR displays ferromagnetic or ferrimagnetic metallic behavior depending on the width. FeTe2-ANR with widths larger than 11 remains ferromagnetic metal, while with narrow widths are unstable. In addition, the magnetism of all MTe2 monolayer nanoribbons primarily originates from the 3d transition metal atoms. These findings are essential for applications of MTe2 nanoribbons-based low-dimensional spintronic devices.