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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 firstprinciples calculations. This kind of materials belong to topologicalsemimetals (TMs) with abundant nodal lines and nodes. Considering their similarproperties, we focus on the analysis of Ta3SnTe6 and Ta3SiSe6. The present ofspin-orbit coupling (SOC) leads to the transition from type-I nodal lines toDirac points as well as the disappear of type-II Dirac points. Thethree-dimensional (3D) band diagrams reproduce vividly the characteristics ofnodes and nodal lines. The appearance of the flat bands in (110) edge statesfurther confirm their nontrivial topological properties. We also explore therelationship among different nodal lines (nodes), crystal symmetry and SOC. Thetype-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. Thesingle-layer X3YZ6 can be used as candidates for two-dimensional (2D) TMs andprovide a platform for further study of interesting physical phenomena.

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