Molecular adsorption properties of CO and H 2 O on Au-, Cu-, and Au x Cu y -doped MoS 2 monolayer

• DOI: 10.1016/j.apsusc.2017.06.333
• Publication Date: 2017-07-06T20:03:07Z
• Authors: Yelda Kadioglu; Gökhan Gökoğlu; Olcay Üzengi Aktürk
• Keywords: Nanoclusters

Abstract In this study, we investigate the adsorption properties of Au, Cu, and Au x Cu y nanoclusters on MoS 2 sheet and the interactions of the adsorbed systems with CO and H 2 O molecules by using first principles calculations. Results indicate that Au, Cu, or Au x Cu y strongly binds to MoS 2 monolayer resulting in enhanced chemical activity and sensitivity toward CO and H 2 O molecules compared to bare MoS 2 monolayer. Although both CO and H 2 O molecules bind weakly to pristine MoS 2 monolayer, CO strongly binds to MoS 2 sheet in the presence of Au, Cu atoms or Au x Cu y clusters. Semiconductor MoS 2 monolayer turns into metal upon Au or Cu adsorption. Au x Cu y nanocluster adsorption decreases the band gap of MoS 2 monolayer acting as a n-type dopant. Au x Cu y -doped MoS 2 systems have improved adsorption properties for CO and H 2 O molecules, so the conclusions provided in this study can be useful as a guide for next generation device modeling.