Optical Absorption of TaS2 and TaSe2 Transition-Metal Dichalcogenides

Abstract

We present a theoretical study of the optical absorption of the group-V transition-metal dichalcogenids TaX2 (X = S, Se) by using the Wannier tight-binding Hamiltonian method. The absorption spectra show diverse and interesting features, including dominant peaks and shoulder-like structures. We provide an in-depth discussion on the optical spectral structures based on the energy dispersion and density of states. This work can advance the understanding of optical properties of two-dimensional materials which is important in the search for proper candidates for next-generation electronic devices.