Electronic band structure and anisotropic optical properties of bulk and monolayer fullerene networks

We theoretically investigate the local electron density, electronic band structure, density of state, dielectric function, and optical absorption of the bulk and monolayer C₆₀ network structures, based on the latest experimental synthesis [Nature, 2022, 606, 507]. The results show that the ground state electrons are concentrated on the bridge bonds between clusters, the bulk and monolayer C₆₀ network structures have strong absorption peaks in the visible and near infrared regions, and the monolayer quasi-tetragonal phase C₆₀ network structure shows strong polarization dependence. Our results not only provide insights into the physical mechanism of optical absorption of the monolayer C₆₀ network structure, but also reveal potential applications of the C₆₀ network structure in photoelectric devices.