The first-principle calculation of electronic structure and optical properties of In2O3

The electronic structures and the optical response functions of IN2O3 were calculated by using a first-principle ultra-soft pseudo-potential approach of the plane wave based upon density functional theory, and the relationships between the electronic structures and optical properties were investigated. The dielectric functions, reflectance spectra, energy-loss function Im dominated by electron inter-band transitions were analyzed in terms of the precisely calculated band structure and density of state. The properties of chemistry and physics were studied by the difference charge density. The calculated results indicate that the optical transmittance of In2O3 is higher than 85% in the visible region, and transparent conductive oxide thin films can be prepared. Furthermore, the calculated conclusions offer theoretical data for the design and application of optoelectronics materials of In2O3, and also enable more precise monitoring and controlling during the growth of In2O3 materials to be possible.