Theoretical investigations of the electronic and optical properties of a GaGeTe monolayer

Abstract

Our study focused on exploring the electronic and optical characteristics of the GaGeTe monolayer using first-principles calculations. Our findings showed that this material has remarkable physical and chemical properties attributed to its unique band structure, van Hove singularities in the density of states (DOS), charge density distributions, and charge density differences. We also observed excitonic effects, multiple optical excitation peaks, and strong plasmon modes in the energy loss functions, absorption coefficients, and reflectance spectra, which contribute to its enriched optical response. Moreover, we were able to establish a close relationship between the orbital hybridizations of the initial and final states with each optical excitation peak. Our results suggest that GaGeTe monolayers hold great potential for various semiconductor applications, especially those involving optics. Furthermore, the theoretical framework we used can be applied to study the electronic and optical properties of other graphene-like semiconductor materials.