Doping effect of small Rhn (n = 1–4) clusters on the geometric and electronic behaviors of MoS2 monolayer: A first-principles study

Abstract

Using first-principles theory, the geometric and electronic behaviors of Rhn-doping (n = 1–4) behavior on MoS2 monolayer are studied in this work. Our results manifest that the most stable configuration for Rhn adsorption is through the TMo site. The Rhn clusters are afflicted with significant deformation in adsorption due to the stronger binding force from the MoS2 surface than their interior cohesive force. Besides, the Rhn clusters behave as electron donators transferring electron to the MoS2 monolayer, realizing the n-type doping and thus greatly enhancing the conductivity for the whole systems. Rh3-MoS2 monolayer is the most stable and could be formed by dissociating an Rh atom from the Rh4-MoS2 system. In the meanwhile, Rh3-MoS2 monolayer has superior electron behavior with metallic property and lowest WF. After Rhn clusters adsorption, the Rh1- and Rh3-MoS2 systems remain magnetic behavior while Rh2- and Rh4-MoS2 systems perform nonmagnetic state. Our calculations provide the Rh-clustering mechanism on the MoS2 monolayer, shedding light on the physicochemical properties of TM-doped MoS2 monolayer with clustering behavior. We are hopeful that this work can guide the future experimental research and potential applications of Rhn-MoS2 monolayer in many fields.