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Due to the flexibility of C and N atoms in forming different types of bonds,the prediction of new two-dimensional (2D) carbon nitrides is a hot topic inthe field of carbon-based materials. Using first-principles calculations, wepropose two C4N monolayers with a zigzag buckled (ZB) structure. The ZB C4Nmonolayers contain raised-C (raised-N) atoms with sp3 hybridization, differentfrom the traditional 2D graphene-like carbon nitride materials with sp2hybridization. Interestingly, the band structures of the ZB C4N monolayersexhibit quasi-one-dimensional (quasi-1D) Dirac nodal line that results from thecorresponding quasi-1D structure of the zigzag carbon chains, which isessentially different from the more common ring-shaped nodal line. The quasi-1DDirac nodal line exhibits the following features: (i) gapless Dirac points,(ii) varying Fermi velocity, and (iii) slightly curved band along thehigh-symmetry path. All these features are successfully explained by ourproposed tight-binding model that includes interactions up to the thirdnearest-neighbor. The Fermi velocity of the 2D system can reach 105 m/s, whichis promising for applications in high-speed electronic devices. The topologicalflat band structure determined by the Zak phase and band inversion of thecorresponding 1D system is edge-dependent, which is corresponding to theSu-Schrieffer-Heeger model, providing to rich physical phenomena.

Rectangular carbon nitrides C4N monolayers with a zigzag buckled structure: Quasi-one-dimensional Dirac nodal lines and topological flat edge states