Exciton dynamics and high-temperature excitonic superfluidity in S-doped graphyne
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 GW approximation and the Bethe--Salpeter equation (BSE). Quasiparticle corrections increase the fundamental band gap from (PBE) to , 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 , 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 , 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 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}
}