Computational study on electronic and thermal stability of low energy indium oxide polytypes

Abstract

The electronic properties of the indium oxide (In2O3) material make it suitable for solar cells, sensors and electrocatalysts. Structural, electronic and thermal properties of two bulk In2O3 polytypes with low energy are studied and investigated using density functional theory. From structural optimization based on total energy calculations, lattice and positional parameters have been established. The electronic properties were computed by HSE-06. The thermal properties including heat capacity and entropy were obtained. Evaluated the mechanical stability by computing the single-crystal elastic constants. Calculated the Poisson’s ratio and Bulk/Shear modulus which are above the critical value, implying that they are ductile material.