Motivated by the recent synthesis of single layer TiSe2 , we used
state-of-the-art density functional theory calculations, to investigate the
structural and electronic properties of zigzag and armchair- edged nanoribbons
of this material. Our analysis reveals that, differing from ribbons of other
ultra-thin materials such as graphene, TiSe2 nanoribbons have some distinctive
properties. The electronic band gap of the nanoribbons decreases exponentially
with the width and vanishes for ribbons wider than 20 Angstroms. For
ultranarrow zigzag-edged nanoribbons we find odd-even oscillations in the band
gap width, although their band structures show similar features. Moreover, our
detailed magnetic-ground-state analysis reveals that zigzag and armchair edged
ribbons have nonmagnetic ground states. Passivating the dangling bonds with
hydrogen at the edges of the structures influences the band dispersion. Our
results shed light on the characteristic properties of T phase nanoribbons of
similar crystal structures.
Published : "arXiv Mesoscale and Nanoscale Physics".