Facet- and thickness-dependent band-edge alignment at ZrSe\texorpdfstring{${}_3$}{3} surfaces: hybrid-functional calculations with spin-orbit coupling

Sandro G Holanda, Bruno Ipaves, Astrid Campos-Mata +4

Transition-metal trichalcogenides MX${}_3$ are quasi-one-dimensional van der Waals materials whose layers form through lateral chain binding, giving them an interlayer cleavage plane…