Tuning the structural and electronic properties and chemical activities of stanene monolayers by embedding 4d Pd: a DFT study.

We have thoroughly investigated the interaction of some gas molecules (CO, NO, NO and NH) with Pd-decorated stanene nanosheets using density functional theory calculations. In this regard, we have considered three patterns for embedding Pd into the stanene monolayer, and then placed gas molecules on the Pd-decorated systems. Initially, we have optimized the structure of the Pd-decorated stanene to obtain its electronic properties. The charge density difference plot of the Pd-decorated system represents the accumulation of charge density on the adsorbed Pd atom. The adsorption energies, density of states, charge density differences and electronic band structures were analyzed in detail to fully exploit the gas sensing performance of Pd-decorated stanene systems. All the studied gas molecules form covalent bonds with the embedded Pd atom, which indicates the strong interaction between gas molecules and Pd-decorated stanene. The adsorption of gas molecules on pattern-III Pd-embedded stanene monolayers is more energetically favorable than that on the pattern-I and pattern-II ones. Besides, band structure calculations indicate changes in the electronic structure of the studied systems upon gas adsorption. Based on Mulliken charge analysis, the positive charge transfer occurred from the gas molecules to the Pd-decorated stanene systems. The results of this paper could provide a useful basis for materials scientists to design and modify novel sensing materials based on Pd-decorated stanene monolayers.