Tailoring Electronic and Magnetic Properties of MoS2 Nanotubes

Abstract

We have studied the electronic and magnetic structures of MoS2 nanotubes by using a first-principles method. Various kinds of defects such as substitution and vacancy are examined for triggering spin magnetic moments toward one-dimensional diluted magnetic semiconductors. Our results suggest that the presence of impurity states within the energy gap and its large contribution to the density of states at the Fermi level are the key factors in inducing a magnetic moment. In particular, the nanotube curvature turns out to affect the energy level of impurity states, which can be exploited for tailoring magnetic properties. Also, 3d transition metal impurities (V, Mn, Fe, and Co atoms) on a Mo site can create large magnetic moments.