Optical properties of monolayer, multilayer, and bulk BiI3 studied using time-dependent density functional theory

We investigate the optical property of monolayer and layered BiI3 and reveal the presence of excitons only in the monolayer crystal. We evaluate the energy spectrum of a dielectric function by using time-dependent density functional theory. Bulk crystal of BiI3 is an atomic layered semiconductor with the band gap corresponding to the frequency of visible light. The numerical result for the bulk crystal is confirmed to be consistent with the previous experimental results and does not depend on the number of layers except the monolayer. We reveal the excitons appearing below the resonant peak associated with the interband excitation in the monolayer crystal. The unique optical property can be directly observed in the optical absorption or differential reflectance spectrum and distinguish the monolayer crystal from the stacked BiI3.