Structural, electronic, optical and thermodynamic properties of AlAuO2 and AlAu094Fe006O2 compounds scrutinized by density functional theory (DFT)

In this study, density functional theory (DFT) simulations have been used to study the structural, electrical and optical properties of AlAuO2 and AlAu094Fe006O2. Initially, the estimated bandgap of AlAuO2 0.45, 0.486, 0.419 and 2.49 eV in Perdew-Burke-Ernzerhof (PBE), Revised Perdew-Burke-Ernzerhof (RPBE), PBE for solids (PBE sol) and Becke three-parameter Lee-Yang-Parr (B3LYP) method respectively while AlAu094Fe006O2 has a zero-band gap after 6 % Fe doping. Then, density of state (DOS) and partial density of state (PDOS) were studied to determine the characteristics of the various orbitals of AlAuO2. The bonding characteristics and thermal stability of this crystal are determined by the Mulliken population charge and thermos physical parameters. Band edge of AlAuO2 was calculated which revealed that the AlAuO2 has suitable oxidation and reduction potential to degrade the contamination. A remarkable absorption has recorded for both AlAuO2 and AlAu094Fe006O2 in visible and ultraviolet region and capability to utilize photocatalytic dye degradation and hydrogen production through water splitting.