Centered honeycomb NiSe2 nanoribbons, structure and electronic properties

TL;DR

This study uses density functional theory to explore the structure and electronic properties of centered honeycomb NiSe2 nanoribbons, revealing their potential for nanoelectronics with tunable electronic characteristics.

Contribution

It introduces a new type of 1D NiSe2 nanoribbons and analyzes how edge structure and passivation affect their electronic properties.

Findings

Zigzag nanoribbons are metallic after edge reconstruction.

Edge hydrogen passivation induces band gaps in some families.

Armchair nanoribbons are semiconductors with tunable band gaps.

Abstract

Quasi one-dimensional nanoribbons are excellent candidates for nanoelectronics, therefore here we investigate by means of density functional theory the structure and electronic properties of a new kind of 1D ribbons, namely: centered honeycomb NiSe2 nanoribbons. Depending on the crystallography and atomic composition of the edges, these ribbons can belong to one of six (two) zigzag (armchair) families. In the zigzag families, after edge reconstruction, all the bare ribbons are metallic. The influence of edge hydrogen passivation produces band gaps in two of the six families. For the armchair nanoribbons, the geometrical reconstruction leads to semiconductors with small band gap and the hydrogen passivation of the edges increases the band gap up to ~0.6 eV.