Optical properties of monolayer, multilayer, and bulk BiI$_3$ studied using time-dependent density functional theory

Tetsuro Habe, Koichi Nakamura

Published 2021-03-06Version 1

We investigate the optical property of monolayer and layered BiI$_3$ and reveal the presence of exciton only in the monolayer crystal. We evaluate the energy spectrum of a dielectric function by using time-dependent density functional theory. Bulk crystal of BiI$_3$ 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 it does not depend on the number of layers except the monolayer. We reveal the excitons appearing below the resonant peak associated with the inter-band 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 BiI$_3$.