Optical properties of shortest-width zig-zag silicene nano-ribbons: Effects of local fields

Abstract

We have computed from first principles the structural, magnetic and optical properties of zig-zag oriented silicene nanoribbons. The minimal width for structurally stable planar structure having zig-zag edges corresponds to a 4-chains ribbon. Its ground state presents reconstructed and spin polarized edges, coupled antiferromagnetically. For this state, and for the corresponding excited state with ferromagnetically coupled edges, we computed the optical absorption spectra within the independent particle approximation, including local field effect corrections, for light polarized in the directions parallel and perpendicular to the ribbon axis. For the “parallel” light polarization the inclusion of local fields effects is limited to a slight reduction of the intensity of the main peak in the infrared region, as well as that of some minor peaks in the visible-ultraviolet structure. Conversely, the computed optical spectrum for light polarized perpendicularly to the ribbon axis shows that the short-width zig-zag nanoribbons are basically transparent in the infrared and visible region, because of the effect of electronic confinement combined with local fields. Keywords: Silicene, Optoelectronic properties, First principles simulations, 2D materials, Optical spectra, Nanoribbons.