Properties of Bilayer Graphene Quantum Dots for Integrated Optics: An Ab Initio Study

Abstract

Due to their bandgap engineering capabilities for optoelectronics applications, the study of nano-graphene has been a topic of interest to researchers in recent years. Using a first-principles study based on density functional theory (DFT) and thermal DFT, we investigated the electronic structures and optical properties of bilayer graphene quantum dots (GQDs). The dielectric tensors, absorption spectra, and the refractive indexes of the bilayer GQDs were obtained for both in-plane and out-of-plane polarization. In addition, we calculated the absorption spectra via time-dependent DFT (TD-DFT) in the linear response regime. The TDDFT results show that a blue shift occurs in the absorption spectrum, which is consistent with the experimental results. In this investigation, we consider triangular and hexagonal GQDs of various sizes with zigzag and armchair edges. Our simulations show that unlike monolayer GQDs, for which light absorption for out-of-plane polarization occurs in the ultraviolet wavelength range of 85–250 nm, the out-of-plane polarization light absorption peaks in the bilayer GQDs appear in the near-infrared range of 500–1600 nm, similar to those in bilayer graphene sheets. The out-of-plane polarization light absorption peaks in the near-infrared range make bilayer GQDs suitable for integrated optics and optical communication applications.