Theoretical Investigation of The interaction Between Noble Metals (Ag, Au, Pd, Pt) and Stanene Nanosheets: A DFT Study

Abstract

Adsorption of noble metals (Ag, Au, Pd and Pt) on the pristine stanene monolayers was investigated using the density functional theory calculations. Three different adsorption positions of noble metals on the stanene monolayer were considered, namely the top, valley and hollow sites. The structural stability of the metal adsorbed systems were discussed in term of adsorption energies. The results predict that the adsorption of noble metals on the hollow site of the stanene hexagon is more energetically favorable than that on the top and valley sites. Charge density difference calculations show that the charges were mainly accumulated over the adsorbed noble metals. The significant overlaps between the PDOS spectra of the noble metal and tin atoms indicate the formation of chemical bonds between them. Charge analysis based on Hirshfeld net atomic charges reveals a noticeable charge transfer from the stanene sheet to the adsorbed noble metals. Furthermore, the band structure calculations confirm that Ag and Au adsorbed stanene systems exhibit metallic behavior, whereas Pd and Pt adsorbed ones show semiconductor characteristics. The inclusion of SOC effect does not change the electronic phase of the systems, while the band gap gets narrower. The results confirm that noble metal embedded stanene monolayer can be used as effective and potential candidates for application in next-generation nanoelectronic devices.