Facile Synthesis of Computationally Designed MgAl2O4/CeO2/Cu2o and MgAl2O4/CeO2/Ag2o Smart Heterojunction Photocatalysts for Aqueous Organic Pollutants Degradation

Two incredibly smart heterojunction photocatalysts MgAl 2 O 4 /CeO 2 /Cu 2 O and MgAl 2 O 4 /CeO 2 /Ag 2 O were designed from semiconductor components MgAl 2 O 4 , Ce 2 O, Cu 2 O, and Ag 2 O. All the component and heterojunctions were analyzed for electronic band structure and structural geometry through the GGA with PBE functional. The bandgap of 5.082 eV, 1.920 eV, 0.547 eV, and 0.00 eV were reported for semiconductor components MgAl 2 O 4 , Ce 2 O, Cu 2 O, and Ag 2 O respectively, whereas heterojunctions (MgAl 2 O 4 /CeO 2 /Cu 2 O and MgAl 2 O 4 /CeO 2 /Ag 2 O) surprisingly get converted into good conductors with a bandgap of 0.00 eV. The density of state and the partial density of state for all the component crystals and heterojunctions were also simulated, and make a comparative study. For further investigation of their nature, optical properties, such as optical reflectivity, absorption, refractive index, dielectric function, conductivity, and loss function, were determined, and proposed the mechanism of photocatalyst.