Calculation of Electronic and Optical Properties of AgGaO₂ Polymorphs Using Many-Body Approaches

Abstract

Ab initio calculations based on many-body perturbation theory have been used to study the electronic and optical properties of AgGaO₂ in rhombohedral, hexagonal, and orthorhombic phases. GW calculations showed that AgGaO₂ is an indirect-bandgap semiconductor in all three phases with energy bandgap of 2.35 eV, 2.23 eV, and 2.07 eV, in good agreement with available experimental values. By solving the Bethe–Salpeter equation (BSE) using the full potential linearized augmented plane wave basis, optical properties of the AgGaO₂ polymorphs were calculated and compared with those obtained using the GW-corrected random phase approximation (RPA) and with existing experimental data. Strong anisotropy in the optical absorption spectra was observed, and the excitonic structures which were absent in the RPA calculations were reproduced in GWBSE calculations, in good agreement with the optical absorption spectrum of the rhombohedral phase. While modifying peak positions and intensities of the absorption spectra, the GWBSE gave rise to the redistribution of oscillator strengths. In comparison with the z-polarized response, excitonic effects in the x-polarized response were dominant. In the x- (and y-) polarized responses of r- and h-AgGaO₂, spectral features and excitonic effects occur at the lower energies, but in the case of o-AgGaO₂, the spectral structures of the z-polarized response occur at lower energies. In addition, the low-energy loss functions of AgGaO₂ were calculated and compared using the GWBSE approach. Spectral features in the energy loss function components near the bandgap region were attributed to corresponding excitonic structures in the imaginary part of the dielectric function.