First principle calculations of transition metal oxide, AgAlO2, as active photocatalyst: sustainable alternative sources of energy

Abstract

Electronic structure, optical properties and electronic charge density of transition metal oxide, AgAlO2 as active photocatalyst are calculated using full potential linearize augmented plane wave (FP-LAPW) method within LDA, GGA, EVGGA and mBJ. The band gap is found to be indirect. Band gap value obtained with mBJ (2.69 eV) show better agreement with the experimental ones (2.81 eV) than the previous theoretical values (1.16 eV). Bond lengths and angles of Ag-O and Al-O are calculated, and good agreement is found with the experimental values than the previous calculations. Bonds exhibit greater percentage of covalent nature than the ionic nature. The optical properties are calculated and analyzed. The calculated absorption coefficient agree well with the experiment that the compound have maximum absorption in the UV region and the tail of the absorption is extend till 413.0 nm.