Theoretical investigation of structural, electronic, optical and thermoelectric properties of GaAgO2 based on Density Functional Theory (DFT): Two approach

In this research we have investigated systematically, the structural, electronic, bonding, optical, thermodynamic aspects of the GaAgO₂ crystal using first-principles computations based on the density functional theory (DFT). To begin, the bandgap energies of GaAgO₂ crystal have estimated to be 0.640 eV and 0.768 eV using the Generalized Gradient Approximation (GGA) based on the Perdew–Burke–Ernzerhof (PBE) and Revised Perdew–Burke–Ernzerhof (RPBE) functional methods. The density of state and partial density of state of GaAgO₂ were then simulated to determine the nature of the orbital of the Ga, Ag, and O atoms. The Mulliken population charge and electron density distributions have estimated to further elucidate the bonding nature of GaAgO₂. The complex dielectric function, refractive index, reflectivity, absorption coefficient, loss function, and photoconductivity of GaAgO₂ are all computed and analyzed in depth for the optical transitions. Additionally, come to the realization of it, the thermo-electronic and thermophysical features have been added to enable this crystal to absorb visible light and retain a stable thermal state, enabling them to be employed in optoelectronic devices such as lasers, solar cells, and even luminescence ones.