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

Sharma, Shivam; Wang, Chenhaoyue; Yu, Hsuan Ming; Banerjee, Amartya S.

doi:10.1021/acs.jpclett.6c00091

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

Journal Article · Tue Apr 07 00:00:00 UTC 2026 · Journal of Physical Chemistry Letters

DOI: https://doi.org/10.1021/acs.jpclett.6c00091 · OSTI ID:2937224

Sharma, Shivam ^[1]; Wang, Chenhaoyue ^[2]; Yu, Hsuan Ming ^[2];

^[2]

Univ. of Illinois at Urbana-Champaign, IL (United States)
Univ. of California, Los Angeles, CA (United States)

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, in this work, using specialized symmetry-adapted first-principles calculations we predict a new class of nanomaterials─phosphorus carbide nanotubes (P₂C₃NTs)─obtained by rolling monolayer P₂C₃, a two-dimensional material shown in a previous letter to host “double Kagome bands”. Both armchair and zigzag P₂C₃NTs 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 P₂C₃NTs as a chemically specific and mechanically tunable 1D material platform with potential applications in quantum hardware and spintronics.

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Research Organization:: Univ. of California, Los Angeles, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

Grant/Contract Number:: AC02-05CH11231; SC0023432

OSTI ID:: 2937224

Journal Information:: Journal of Physical Chemistry Letters, Journal Name: Journal of Physical Chemistry Letters Journal Issue: 15 Vol. 17; ISSN 1948-7185

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Journal Article · Wed Jan 07 00:00:00 UTC 2026 · Matter · OSTI ID:3363722

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