Bethe-Salpeter calculation of optical-absorption spectra of In_2O_3 and Ga_2O_3

摘要

Transparent conducting oxides keep attracting strong scientific interest not only due to their promising potential for 'transparent electronics' applications but also due to their intriguing optical absorption characteristics. Materials such as In_2O_3 and Ga_2O_3 have complicated unit cells and, consequently, are interesting systems for studying the physics of excitons and anisotropy of optical absorption. Since currently no experimental data is available, for instance, for their dielectric functions across a large photon-energy range, we employ modern first-principles computational approaches based on many-body perturbation theory to provide theoretical-spectroscopy results. Using the Bethe-Salpeter framework, we compute dielectric functions and we compare to spectra computed without excitonic effects. We find that the electron-hole interaction strongly modifies the spectra and we discuss the anisotropy of optical absorption that we find for Ga_2O_3 in relation to existing theoretical and experimental data.