Electronic, thermodynamic, optical and photocatalytic properties of GaAgO2 and AlAgO2 compounds scrutinized via a systemic hybrid DFT

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The crystal and electronic features, bonding nature, thermal, optical, and photocatalytic aspects of GaAgO2 and AlAgO2 crystals were simulated by applying density functional theory via CASTEP tools. The computed electronic band configuration confirms that both crystals are semiconductors with indirect bandgap energies of 2.34, 0.64, 3.34, and 1.259 eV for GaAgO2 and AlAgO2, respectively, using the B3LYP and GGA with PBE techniques. The thermal stability and thermal state were obtained from thermos-physical properties. Our predicted materials show excellent conduction of electrons, oxidation ability, and charge carriers transfer to the surface rapidly due to low bandgap energy and lighter effective mass. Both the GaAgO2 and AlAgO2 crystals possess tunable band edge potential. Electron holes are generated, which are extremely capable of organic pollutant degradation and generate hydrogen and oxygen from water. It was observed that AlAgO2 crystals exhibit more robust oxidation and reduction abilities than GaAgO2 crystals. Furthermore, we found notable absorption of incident light in a visible and ultraviolet range for both GaAgO2 and AlAgO2 crystals. Finally, our theoretical outcomes demonstrated that both crystals display remarkable photocatalytic properties, making them viable candidates for visible light response photo-catalysts, such as hydrogen and oxygen production from water splitting for environmental pollutant breakdown.