English

Exciton dynamics and high-temperature excitonic superfluidity in S-doped graphyne

Materials Science 2026-03-30 v1

Abstract

S-doped graphyne (S-GY) is a recently synthesized two-dimensional graphyne-based carbon allotrope that provides a promising platform for exciton engineering and coherent many-body phases. Here, we investigate the quasiparticle electronic structure, optical response, and exciton dynamics of monolayer S-GY using the G0_0W0_0 approximation and the Bethe--Salpeter equation (BSE). Quasiparticle corrections increase the fundamental band gap from 0.88eV0.88\,\text{eV} (PBE) to 1.95eV1.95\,\text{eV}, while slightly reducing the carrier effective masses. The BSE optical response reveals strongly bound excitons, with the lowest bright exciton exhibiting a binding energy of 0.72eV0.72\,\text{eV}, as well as a nearly degenerate dark exciton within the thermal energy scale. Analysis of exciton wavefunctions in reciprocal space confirms a hydrogenic Rydberg series with well-defined angular-momentum character, and radiative lifetimes in the nanosecond range at room temperature, comparable to those in transition-metal dichalcogenide monolayers. Finally, we construct the excitonic phase diagram and estimate a crossover density of 6×1012 cm2\sim6 \times10^{12}~\text{cm}^{-2}, below which the exciton gas behaves as a dilute Bose system, and the Berezinskii--Kosterlitz--Thouless (BKT) superfluid phase becomes accessible. We estimate a maximum BKT transition temperature of 143K\sim 143\,\text{K} in the freestanding limit for the 1s exciton, indicating that monolayer S-GY may provide favorable conditions for high-temperature excitonic superfluidity in graphyne-based materials.

Keywords

Cite

@article{arxiv.2603.25884,
  title  = {Exciton dynamics and high-temperature excitonic superfluidity in S-doped graphyne},
  author = {Enesio Marinho and Alexandre C. Dias and Luiz A. Ribeiro and Maurizia Palummo and Cesar E. P. Villegas},
  journal= {arXiv preprint arXiv:2603.25884},
  year   = {2026}
}