Alkali-metal-induced topological nodal line semimetalin layered XN2 (X= Cr,Mo, W)

Based on first principles calculations and the K·p effective model, we propose that alkali metal deposition on the surface of hexagonal XN₂ (X= Cr, Mo, W) nanosheets induces topologically nontrivial phases in these systems. When spin orbit coupling (SOC) is disregarded, the electron-like conduction band from N-p_z orbitals can be considered to cross the hole-like valence band from X-d²_z orbitals, thereby giving rise to a topological nodal line state in lithium-functionalized XN₂ sheets (Li₂MoN₂ and Li₂WN₂). Such band crossing is protected by the existence of mirror reflection and time reversal symmetry. More interestingly, the bands cross exactly at the Fermi level, and the linear dispersion regions of such band crossings extend to as high as 0.9 eV above the crossing. For Li₂CrN₂, the results reveal the emergence of a Dirac cone at the Fermi level. Our calculations show that lattice compression decreases the thickness of a Li₂CrN₂ nanosheet, leading to phase transition to a nodal line semimetal. The evolution of the band gap of Li₂XN₂ at the Γ point indicates that the nontrivial topological character of Li₂XN₂ nanolayers is stable over a large strain range. When SOC is included, the band crossing point is gapped out giving rise to quantum spin Hall states in Li₂CrN₂ nanosheets, while for Li₂MoN₂, the SOC-induced gap at the crossing points is negligible.