Versatile Electronic Properties of VSe2 Bulk, Few-Layers, Monolayer, Nanoribbons, and Nanotubes: A Computational Exploration

Abstract

Density functional theory computations were performed to investigate the stabilities and magnetic and electronic properties of VSe2 bulk, few-layers, monolayer, and its derived nanoribbons (NRs) and nanotubes in both T and H phases. All these materials are ferromagnetic, but exhibit versatile electronic properties. The VSe2 bulk and few-layers in either T or H phase, and T monolayer are metallic, while the H monolayer is a semiconductor. For nanoribbons, the zigzag NRs in both T and H phases and the armchair NRs in T phase are metallic, while the armchair NRs in H phase are half-metallic. The edge hydrogenation can retain or amend the electronic property of the pristine NRs depending on the chirality and phases. Regardless of the chirality, nanotubes in T phase are half-metallic, while those in H phase are metals. These findings provide a simple and effective route to tune the electronic properties of VSe2 nanostructures in a wide range and also facilitate the design of VSe2-based nanodevices.