Investigation of Electronic and Optical Properties of γ - and -Alumina by First Principle Calculations

The electronic and optical parameters of two alumina phases γ- and -Al₂O₃ have been studied by first principles within the framework of density function theory. The computational approach is based on full-potential linearized augmented plane wave method (FP-LAPW) within the generalized gradient approximation (GGA), and modified Becke–Johnson potential (mBJ) as a exchange-correlation. The results show that these materials have a direct band gap, and are in good agreement with the experimental values. The absorption coefficient of this material is also investigated. The results advocate using this material as a transparent conducting layer in solar cell structure, which can be useful to absorb all photons from UV range.