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 AlAuO 2 and AlAu 094 Fe 006 O 2 . Initially, the estimated bandgap of AlAuO 2 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 AlAu 094 Fe 006 O 2 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 AlAuO 2 . The bonding characteristics and thermal stability of this crystal are determined by the Mulliken population charge and thermos physical parameters. Band edge of AlAuO 2 was calculated which revealed that the AlAuO 2 has suitable oxidation and reduction potential to degrade the contamination. A remarkable absorption has recorded for both AlAuO 2 and AlAu 094 Fe 006 O 2 in visible and ultraviolet region and capability to utilize photocatalytic dye degradation and hydrogen production through water splitting.