Dirac Fermions and Flat Bands in Phosphorus Carbide Nanotubes: Structural and Quantum Phase Transitions in a Quasi-One-Dimensional Material

Abstract

Chemically realistic quasi-one-dimensional (1D) materials in which Dirac fermions and highly degenerate flat bands coexist intrinsically at the Fermi level are exceedingly rare, while representing a highly desirable platform for correlated and topological quantum phenomena. Here, using specialized symmetry-adapted first-principles calculations we predict a new class of nanomaterials -- phosphorus carbide nanotubes ($\text{P}_2\text{C}_3$NTs) -- obtained by rolling monolayer $\text{P}_2\text{C}_3$, a two-dimensional material shown in a previous letter to host "double Kagome bands". Both armchair and zigzag $\text{P}_2\text{C}_3$NTs are stable at room temperature and feature the rare coexistence of Dirac crossings and multiple flat bands at the Fermi level inherited from the underlying honeycomb-Kagome lattice, with the flat bands resilient to elastic deformations. Under large strain, the structure transforms from honeycomb-Kagome to "brick-wall," accompanied by multiple coupled structural and quantum phase transitions. We also uncover localized edge states, spin splitting from vacancies and dopants, and strain-tunable magnetism. Together, these results establish $\text{P}_2\text{C}_3$NTs as a chemically specific and mechanically tunable 1D material platform with potential applications in quantum hardware and spintronics.