First principles investigation of electronic and optical properties of AgAlO2

Abstract The electronic and optical properties of AgAlO 2 were determined by using Generalized Gradient Approximation (GGA) suggested by Perdew–Burke–Ernzerhof (PBE) with the addition of Hubbard potential along with linearized augmented plane wave pseudopotential. Our computed band structure infers that our calculated bandgap (1.5 eV) is closer to the experimental (2.81 eV) as compare to the previous theoretical values (1.16 eV). The investigated band structure also reflects that AgAlO 2 is an indirect semiconductor material. The investigated atomic positions and lattice constants are in good agreement with the experimental values than the earlier theoretical values. From presented optical properties one can observe that AgAlO 2 is a good conducting material. The absorption spectrum infers that AgAlO 2 is an expensive material for photo-electronic devices or solar-cell applications.