Electronic structure, mechanical and optical properties of In2O3 with hybrid density functional (HSE06)

• Computational study of In2O3 with hybrid density functional (HSE06).
• Electronic properties and correct band gap value comparable with experimental data.
• Calculation of lattice parameters and bulk modulus with Birch–Murnaghan EOS.
• Calculation and analyzing the optical properties.

In this study, the hybrid density correlation functional (HSE06) is used to explore the electronic structure and optical properties of In2O3, on the basis of density functional theory (DFT). The calculated equilibrium lattice parameters, volume and bulk modulus of this compound, are comparable with the experimental results available in the literature. The bandgap of In2O3 has been a matter of debate in literatures. However, our calculated bandgap can bridge the gap between experiment and theory, and is in good agreement with the available experimental results. Furthermore, we calculate and analyze the optical and mechanical properties of this compound. We hope that our work will help to understand the correct electronic structure and optical properties of this compound.