Modulating of electronic states and magnetic polarization in monolayered 1T-HfSe2 under non-metal atom and transition metal atom doping

Abstract

Doping is very effective in regulating the properties of two-dimensional materials. Based on the first principles of density functional theory, the effects of the electronic and magnetic properties on the 1T-HfSe2 monolayer with single doping of non-metallic atoms (NM) and transition metal atoms (TM) and co-doping of metal and non-metallic atoms are systematically studied. We find that N, P and As exhibit non-magnetic metal properties. In contrast, F, Br and I exhibit magnetic semiconductor properties. The F-doped system retains the magnetic semiconductor properties under (−6%–10%) strain, and the band gap varies from 0.131 eV to 1.122 eV. Magnetic moments are generated outside the Ni atom doping system for metal atom doping. For metal and non-metal atoms doping, due to the interaction between TM and NM, found that not only can it produce massive magnetic moment and stimulate the initially did not produce a magnetic moment of non-metal atoms magnetic moment. The influence of increasing doping concentration on performance was further considered. It was found that the nearest neighbor position of the metal atom and non-metal atom was the most structurally stable, and the magnetic moment also changed when the distance between the metal atom and non-metal atom changed. These results have a specific significance for developing spintronic devices based on HfSe2.