Prediction of 2D noble-metal dichalcogenide PdAuS2 via coordination engineering

Abstract

Noble and precious metals are extensively utilized in various domains, such as electronics and catalysis, but their limited supply restricts broad applications. To mitigate this issue, atomically thin two-dimensional (2D) materials have emerged as a promising alternative due to their high surface-to-volume ratio, which results in the minimal use of noble-metals. Nevertheless, 2D noble-metal-based substances, such as Au-chalcogenides, have been less common than the popular transition-metal dichalcogenides that incorporate non-precious metals. Here, we predict a new ternary noble-metal dichalcogenide, PdAuS₂, through engineering the coordination properties of the Pd-S and Au-S structural blocks. We investigate the electronic properties of PdAuS₂, as well as its dynamical and thermodynamic stabilities, using density-functional theory approaches. Thermodynamic calculations indicate that PdAuS₂ systems can have negative formation energies, and they are more stable than 2D Au-chalcogenides that are theoretically proposed earlier. Our work demonstrates that the coordination engineering approach, combined with density-functional theory simulations, is an effective strategy for designing sophisticated 2D noble-metal-based materials.