Electronic and Optical Properties of {\gamma}- and {\theta}- Alumina by First Principle Calculations

TL;DR

This study uses first-principles calculations to analyze the electronic and optical properties of gamma- and theta-phase alumina, revealing their potential as transparent conducting layers in solar cells.

Contribution

It provides detailed first-principles insights into the electronic and optical properties of gamma- and theta-alumina, including band gaps and dielectric constants, with comparison to experimental data.

Findings

Gamma- and theta-alumina have direct band gaps of about 5.375 eV and 4.716 eV.

The dielectric constants are close to experimental values, 3.259 and 3.694.

Refractive indices are 1.806 and 1.922, aligning well with experimental results.

Abstract

The electronic and optical parameters of {\gamma}-Al2O3 and {\theta}-Al2O3 have been studied by using the first principle within the framework of density function theory (DFT). The computational approach is based on full-potential linearized augmented plane wave method (FP-LAPW) within the generalized gradient approximation (GGA), local density approximation (LDA), and modified Becke-Johnson potential (mBJ). The results show that these compounds have a direct gap ({\Gamma}-{\Gamma}) of about 5.375 eV and 4.716 eV for {\gamma}-Al2O3 and {\theta}-Al2O3, respectively. Several optical parameters of these materials are also investigated. The values of the real part of dielectric constant are found to be 3.259 and 3.694 for {\gamma}-Al2O3 and {\theta}-Al2O3, respectively, which are close to the experimental one (3.416). The refractive index is 1.806 and 1.922 for {\gamma}-Al2O3 and {\theta}-Al2O3 respectively, and shows a good agreement with the experimental result which is 1.86. GGA findings are consistent with the experimental results and are better than the other approximations. There are no salient differences between GGA and LDA results. The results advocate using this material as a transparent conducting layer in solar cell structure, which can be operated in a wide energy range.