Magnetic properties of nonmetal atoms absorbed MoS2 monolayers

Abstract

The geometries, electronic structures, and magnetic properties of H-, B-, C-, N-, O-, and F-absorbed MoS2 monolayers have been investigated by first-principles calculations. The results demonstrate that all these atoms can chemically absorb on MoS2 monolayer. The total magnetic moments of H-, B-, C-, N-, and F-absorbed MoS2 monolayers are 1.0, 1.0, 2.0, 1.0, and 1.0 μB, respectively. The large spatial extensions of spin density and long-range antiferromagnetic coupling were observed in H- and F-absorbed MoS2 monolayers. Additionally, the n-type and p-type two-dimensional MoS2 semiconductors can be realized by absorbing H and N atoms, respectively.