Tuning electronic and magnetic properties of MoO3 sheets by cutting, hydrogenation, and external strain: a computational investigation

Abstract

Density functional theory computations were performed to examine the electronic and magnetic properties of MoO3 two-dimensional (2D) nanosheets and their derived one-dimensional (1D) nanoribbons (NRs). The pristine 2D MoO3 sheet is a nonmagnetic semiconductor with an indirect band gap, but can be transformed to a magnetic metal when the surface O atoms are saturated by H. Depending on the cutting pattern, the pristine 1D NRs can be indirect band gap nonmagnetic semiconductors, magnetic semiconductors or magnetic metals. The fully hydrogenated NRs are metallic, while the edge-passivated NRs possess the nonmagnetic semiconducting feature, but with narrower band gap values compared to the pristine NRs. Both the 2D monolayer MoO3 sheet and the 1D nanoribbons maintain the semiconducting behaviors when exerting axial strain. These findings provide a simple and effective route to tune the magnetic and electronic properties of MoO3 nanostructures in a wide range and also facilitate the design of MoO3-based nanodevices.