Exploring Novel 2D Analogues of Goldene: Electronic, Mechanical, and Optical Properties of Silverene and Copperene

Two-dimensional (2D) materials have garnered significant attention due to their unique properties and broad application potential. Building on the success of goldene, a monolayer lattice of gold atoms, we explore its proposed silver and copper analogs, silverene and copperene, using density functional theory calculations. Our findings reveal that silverene and copperene are energetically stable, with formation energies of -2.3 eV/atom and -3.1 eV/atom, closely matching goldene's -2.9 eV/atom. Phonon dispersion and ab initio molecular dynamics simulations confirm their structural and dynamical stability at room temperature, showing no bond breaking or structural reconfiguration. Mechanical analyses indicate isotropy, with Young's moduli of 73 N/m, 44 N/m, and 59 N/m for goldene, silverene, and copperene, respectively, alongside Poisson's ratios of 0.46, 0.42, and 0.41. These results suggest comparable rigidity and deformation characteristics. Electronic band structure analysis highlights their metallic nature, with variations in the band profiles at negative energy levels. Despite their metallic character, these materials exhibit optical properties akin to semiconductors, pointing to potential applications in optoelectronics.
Comment: 24 pages and six figures