Quasiparticle Effects and Strong Excitonic Features in Exfoliable 1D Semiconducting Materials.

ABSTRACT: We report a first-principles study of the electronic and optical properties of recently identified one-dimensional semiconducting materials exfoliable from van der Waals-bonded bulk crystals. Specifically, we investigate four chalcogenide-based atomic chains, the covalently bonded S₃ and Te₃ chains, and polar-bonded As₂S₃ and Bi₂Te₃ chains, using a fully first-principles approach that combines density functional theory (DFT), density functional perturbation theory (DFPT), and many-body perturbation theory within the GW approximation and Bethe-Salpeter equation (BSE). Our vibrational analysis shows that the isolated, freestanding wires remain dynamically stable, with the zone-center optical phonon modes leading to infr

SUBMITTER: Grillo S 

PROVIDER: S-EPMC12854755 | biostudies-literature | 2026 Jan

REPOSITORIES: biostudies-literature