Unfolding band structure and topological property of 3d transition metal doped monolayer CrTe2: A first-principle calculation

Abstract

Owing to their distinctive novel properties, topological metals hold significant promise for application in spintronics, quantum computing, and superconductivity. Using first-principle calculations, we have elucidated the unfolding band structure of 3d transition metal (3d-TM)-doped CrTe2. Notably, our investigation has revealed band crossings in Cu-doped CrTe2, forming a nodal ring near the Fermi level. Through analyzing Wannier charge centers, we have established the topological nontriviality of CrTe2 upon Cu doping. This study demonstrates a fresh platform for exploring their inherent topological properties and introduces a novel perspective on tectonic topological metals.