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O: Fachverband Oberflächenphysik

O 84: 2D Materials: Electronic structure, excitations, etc. III (joint session O/HL/TT)

O 84.10: Talk

Thursday, March 12, 2026, 17:15–17:30, HSZ/0204

Structural and Electronic Properties of CrSBr Nanoribbons: Insights from First-Principles Calculations — •Daniil Kruklinskii, Mahdi Ghorbani-Asl, and Arkady Krasheninnikov — Institute of Ion Beam Physics and Materials Research, Helmholtz-Zentrum Dresden-Rossendorf, 01328 Dresden, Germany

Experiments show that exfoliated CrSBr flakes naturally form nanoribbons along a specific crystallographic direction, and similar structures can be fabricated using an electron beam in the TEM as a cutting tool. Here, we employ density functional theory calculations to systematically investigate the stability as well as electronic and magnetic properties of CrSBr nanoribbons. Our results indicate that nanoribbons oriented along one of the two major crystallographic directions are the most stable under typical growth and exfoliation conditions and remain semiconducting, exhibiting pronounced electron-hole separation between the VBM and CBM. In contrast, nanoribbons in the perpendicular direction display a substantially reduced band gap due to strongly localized edge states. Both orientations retain strongly spin-polarized band-edge states near the Fermi level and show only a weak dependence of the band gap on ribbon width. Using ab initio molecular dynamics simulations, we further demonstrate that electron-beam irradiation with energies of at least 200 keV can facilitate the fabrication of nanoribbons directly from pristine monolayer CrSBr, favouring the formation of diagonal nanoribbons. These diagonal ribbons are metallic, in contrast to the monolayer, and host a high density of majority-spin edge states, giving rise to pseudo-half-metallic transport.

Keywords: CrSBr; Nanoribbons; 2D materials; DFT; First-principles calculations