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

Abstract

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.

First principles study of cubic RaHfO3 perovskite for Structural, Electronic, Mechanical, Thermodynamic and Optical properties

“…Under speci c circumstances, there is an occurrence when the energy levels of the conduction and valence bands in the Brillouin zone coincide at the same k point. This phenomenon is commonly referred to as a direct energy gap while in the scenario of an indirect gap the highest level of Valence and lowest level of conduction band are not in same k points [29]. Studying the electron transitions at certain k points inside the Brillouin zone provides valuable information on the band gap, which is measured and quanti ed in this context.…”

Structural, electronic, mechanical, thermodynamic and optical properties of oxide perovskite BeZrO3: a DFT study

“…Computational methods were used to determine the electronic band arrangements at the Fermi level in cubic BeZrO 3 crystal structures. An effective method for classifying crystals into metallic, semiconductor, or insulating categories is by analyzing their electronic band structures [23,24].…”