Electronic, magnetic, optical, and edge-reactivity properties of semiconducting and metallic WS2 nanoribbons

Abstract

First-principles density functional theory calculations are performed in one-dimensional single-layer WS2 nanoribbons with zigzag- and armchair-edges. Magnetic ordering, optical response, and chemical reactivity are investigated. Our results demonstrated that WS2 zigzag nanoribbons exhibit a ferromagnetic-metallic behavior that is attributed to the edges; the resulting magnetic moments are mainly localized in S and W edge atoms. Furthermore, the magnetic ordering along the edges depends on the zigzag nanoribbon’s width. Armchair nanoribbons exhibit semiconducting behavior. Optical response results demonstrated that there exists a strong optical polarization anisotropy enhancing a well defined absorption intensity peak, with polarization along the nanoribbons axis. Regarding chemical reactivity, ribbons are exposed to water (H2O), thiophene (C4H4S), and carbon monoxide (CO) molecules. Results reveal that H2O can be covalently joined to the edges via the W-atoms in the ribbons with zigzag-edges, whereas in ribbons with armchair edges, H2O is dissociated in OH and H, and these species are joined to W and S atoms respectively. Results for thiophene on zigzag nanoribbons demonstrated that C4H4S molecules are absorbed by W-terminated edges, whereas in armchair ribbons, the C4H4S is linked to the edges by binding to the sulfur. Interestingly, CO molecules give rise to half-metallicity and surprising ferromagnetism in zigzag and armchair nanoribbons, respectively. The results discussed here could help to understand the physical and chemical properties of edges in transition metal dichalcogenides materials.