Hydrogenation-induced atomic stripes on the 2H-MoS2 surface

Abstract

We report that the hydrogenation of a single crystal 2H-MoS2 induces a novel-intermediate phase between 2H and 1T phases on its surface, i.e., the large-area, uniform, robust, and surface array of atomic stripes through the intralayer atomic-plane gliding. The total energy calculations confirm that the hydrogenation-induced atomic stripes are energetically most stable on the MoS2 surface between the semiconducting 2H and metallic 1T phase. Furthermore, the electronic states associated with the hydrogen ions, which is bonded to sulfur anions on both sides of the MoS2 surface layer, appear in the vicinity of the Fermi level (E-F) and reduces the band gap. This is promising in developing the monolayer-based field-effect transistor or vanishing the Schottky barrier for practical applications