Study on the structure, electronics, and optics of gold cluster functionalized Mo2C based on strong metal support interaction: A comprehensive DFT study

Abstract

The electronic and optical properties of Mo2C are commonly regulated by loaded metal with strong metal-support interactions. Therefore, this study comprehensively studied the electronic and optical properties of Mo2C loaded Au clusters (Aun @Mo2C) using the density functional theory (DFT) method. The structural optimizations demonstrate that the Au clusters on the surface of Mo2C undergo a transition from a two-dimensional (2D) to three-dimensional (3D) configuration once the number of gold atoms within the cluster reaches 14. The projected state density (PDOS) exhibits the interaction between the loaded Au clusters and Mo2C, and a weakening of the interaction promotes the transition of the Au clusters from 2D to 3D configuration. Furthermore, the findings from the analysis of work function and charge density difference (CDD) indicate that an electric field guides electrons and holes separation by directing towards to Au clusters from Mo2C(001). This results in enhanced surface light absorption capabilities under visible light. This study provides theoretical guidance for the design of metal-Mo2C materials by revealing the inherent relationship between the geometric, electronic and optical properties of Aun @Mo2C.