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

TL;DR

This paper investigates the topological semimetal phases in monolayer X3YZ6 materials, revealing abundant nodal lines and nodes, and how spin-orbit coupling influences their electronic properties and topological features.

Contribution

It provides first-principles analysis of the topological properties of X3YZ6 monolayers, highlighting the effects of symmetry and spin-orbit coupling on nodal lines and Dirac points.

Findings

Presence of abundant nodal lines and nodes in X3YZ6 monolayers.

Spin-orbit coupling induces transition from nodal lines to Dirac points.

Symmetry protection of nodal lines by Mz and My in absence of SOC.

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 present 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) band diagrams reproduce 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 My symmetry in the absent 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) TMs and provide a platform for further study of interesting physical phenomena.