Unique topological nodal line states and associated exceptional thermoelectric power factor platform in Nb3GeTe6 monolayer and bulk

Abstract

To date, ideal topological nodal line semimetal (TNLS) candidates in high dynamically stable and high thermally stable two-dimensional (2D) materials are still extremely scarce. Herein, by performing first-principles calculations, on the one hand, we found that three-dimensional Nb₃GeTe₆ bulk possesses a single closed TNL in the k_x = 0 plane and a fourfold TNL in the S–R direction without considering spin–orbit coupling (SOC). Under the SOC effect, a new topological signature, i.e., hourglass-like Dirac nodal line, occurs in Nb₃GeTe₆ bulk. On the other hand, we found that the 2D Nb₃GeTe₆ monolayer features a doubly degenerate TNL along surface X–S paths. Importantly, this monolayer enjoys the following advantages: (i) it has high thermal stability at room temperature and above; (ii) its TNL is nearly flat in energy and is very close to the Fermi level (E_F), which provides a fantastic maximum value platform of the thermoelectric power factor around the E_F; and (iii) no extraneous bands are close to the TNL, near the Fermi level. Moreover, we explore the entanglement between the topological states and thermolectric properties for the 2D Nb₃GeTe₆ monolayer. Our work not only reports the discovery of a novel TNL material, but also builds the link between the TNL and thermoelectric properties.