Topological semimetal phases in a family of monolayer X3YZ6(X=Nb,Ta, Y=Si,Ge,Sn, Z=S,Se,Te) with abundant nodal lines and nodes

Abstract

The electronic and topological properties of single-layer X3YZ6 (X=Nb,Ta, Y=Si,Ge,Sn, Z=S,Se,Te) materials have been studied with the aid of first principles calculations. This kind of materials belong to topological semimetals (TMs) with abundant nodal lines and nodes. Considering their similar properties, we focus on the analysis of Ta3SnTe6 and Ta3SiSe6. The presence of spin–orbit coupling (SOC) leads to the transition from type-I nodal lines to Dirac points as well as the disappear of type-II Dirac points. The three-dimensional (3D) plot of the band structure reproduces vividly the characteristics of nodes and nodal lines. The appearance of the flat bands in (110) edge states further confirm their nontrivial topological properties. We also explore the relationship among different nodal lines (nodes), crystal symmetry and SOC. The type-I nodal lines are protected by Mz and Mỹ symmetry in the absence of SOC. Symmetry breaking leads to band splitting even in the presence of SOC. The single-layer X3YZ6 can be used as candidates for two-dimensional (2D) Dirac materials and provide a platform for further study of interesting physical phenomena.