A density functional study of strong local magnetism creation on MoS2 nanoribbon by sulfur vacancy

Abstract

In this study a low-width MoS(2) ribbon has been used for probing the electronic structure and local magnetic moment near vacancies. A theoretical study with the full-potential Density Functional Theory (DFT) approach (Wien2K code) have shown that when the dimension of MoS(2) is reduced from 2-D to 1-D the nonmagnetic semi-conductor MoS(2) becomes a magnetic conductor. Our study has shown that a vacancy on the S-edge with 50% coverage intensifies the magnetization of the edge of the MoS(2) nanoribbon but such a vacancy on S-edge with 100% coverage causes this magnetic property to disappear. It is concluded that in both of them, there are positive or negative strong gradients of local magnetic moment near the vacancy. This may explain why lattice defects are essential for catalysis processes.