Influences of the adsorption of different elements on the electronic structures of a tin sulfide monolayer

Abstract

Based on first-principles calculations, we investigated the adsorption energy, structural parameters, and electronic and magnetic properties for the adsorption of different atoms, including light metals, hydrogen, oxygen, and 3D transition metals (TM) adatoms, on a tin sulfide (SnS) monolayer. The results showed that Li- and Al-atom adsorption can effectively induce n-type carriers, whereas O atom adsorption can produce p-type doping in the SnS monolayer. In addition, except for Ni atoms, the other adatoms can induce magnetism in the SnS monolayer. Moreover, for Fe- and Co-atom adsorption, the occupied and unoccupied states belong to the same spin-channel. These results indicate that surface adsorption is an effective method to tune the electronic structures of the SnS monolayer.