How does goldene stack?

Abstract

The recent synthesis of goldene, a 2D atomic monolayer of gold, has opened new avenues in exploring novel materials. However, the question of when multilayer goldene transitions into bulk gold remains unresolved. This study used density functional theory calculations to address this fundamental question. Our findings reveal that multilayer goldene retains an AA-like stacking configuration of up to six layers, with no observation of Bernal-like stacking as seen in graphene. Goldene spontaneously transitions to a bulk-like gold structure at seven layers, adopting a rhombohedral (ABC-like) stacking characteristic of bulk face-centered cubic (FCC) gold. The atomic arrangement converges entirely to the bulk gold lattice for more than ten layers. Quantum confinement significantly impacts the electronic properties, with monolayer and bulk goldene exhibiting levels with linear dispersion at the X-point of the Brillouin zone. In contrast, multilayer goldene shows levels with linear dispersions at the X- and Y-points. Monolayer goldene exhibits anisotropic optical absorption, which is absent in bulk gold. This study provides a deeper understanding of multilayer goldene's structural and electronic properties and stacked 2D materials in general.