Tunable electronic and magnetic properties of WS2 nanoribbons

Abstract

Two dimensional transition metal dichalcogenides (TMDs) have attracted great attention because of the versatile electronic structures. The electronic and magnetic properties of the nanoribbons are still not fully understood, which are crucial for their applications in nanodevices. In this work, the detailed atomic structural, electronic, and magnetic properties of the one dimensional WS2 nanoribbons have been carefully explored by first-principles calculations. The results suggest that the single layer WS2 will first transform into direct band gap semiconductor from indirect band gap of bulk one. Interestingly, the properties of WS2 nanoribbons are greatly affected by the type of the edges: Armchair nanoribbons (ANRs) remain nonmagnetic and semiconducting as that of bulk, whereas zigzag nanoribbons (ZNRs) exhibit ferromagnetic and metallic. Further, the electronic properties can be tuned by applying the external strains to WS2 nanoribbons: Band gap of ANRs experiences a direct-indirect-direct transition and the magnetic moment of ZNRs can be easily tuned by the different strains. All these findings suggest that the TMDs nanoribbons may exhibit extraordinary electronic and magnetic properties, and more importantly, such fascinating characters can be precisely modulated by controlling the edge types and applied strains.