Intriguing topological signatures in newly predicted family of Dumbbell C[formula omitted]NX (X [formula omitted] C, Si, Ge) and its quasi-1D derivatives

Abstract

Two-dimensional carbon nitride materials have been the center of attention for their diverse usage in energy harvesting, environmental remediation and nanoelectronic applications. A broad range of utilities with decent synthetic plausibility have made this family a sweet spot to dive into, whereas the underlying analytical aspects are yet to have prominence. Recently, using the machinaries of first principles, we reported a family of six different structures CNX (Jana et al., 2023) with a unique dumbbell-shaped morphology, functionalizing the recently synthesized monolayer of CN (Yang et al., 2017). Here we have critically explored the non-trivial topological phases of the semimetallic Dumbbell CNX sheets and nanoribbons. Spin–orbit coupling induced gap across the Fermi level, its subsequent tuning via an external electric field, portrayal of band inversion from the Berry curvature distribution and the evaluation of topological index using the Wannier charge center (WCC) firmly establishes the traces of topological footprint. The real space decimation scheme and Green’s function technique evaluate the underlying spectral information with corresponding transport characteristics. Fascinating features of these quasi-1D systems are observed utilizing the Su-Schrieffer-Heeger (SSH) model where different twisted phases reveal distinct topological signatures even in a low atomic mass system like DB CN.