Structural, electronic and optical properties of In2O3: a density functional study

Abstract

The density functional theory is approached for the study of structural, electronic and optical properties of an active material of Indium oxide (In2O3) which is used in a single layer organic light emitting diode. The structural analysis gives a small variation in the bond lengths of cubic, orthorhombic and in trigonal structures; there is s–p and p–p hybridizations, density of states explains optical metallic nature of cubic and orthorhombic structures and a semiconducting nature of trigonal structure. Charge density analysis explains highly ionic and partial covalent bonds between In–O atoms, and there is a high reflectance of incident photons in the range of 12–15 eV. There are broader optical absorption and optical conducting regions in cubic and orthorhombic structures; hence these are optically metallic conductors, no significant contribution made by trigonal structure.