All computations were performed using the CP2K code. The electronic structure was described using the Perdew-Burke-Ernzerhof (PBE) functional with a non-local rVV10 dispersion interactions within a Gaussian plane wave framework. The molecular orbitals were expanded using the TZV2P-MOLOPT-SR-GTH basis set (In: 13, O: 6, C: 4, H: 1), while core electrons were described via the Goedecker-Teter-Hutter (GTH) pseudopotentials. The basis sets were selected based on the partial density of states of the bulk structure of In2O3. The plane-wave basis set was truncated using a cut-off energy of 600 Ry. All calculations found convergence at an accuracy of 10 -6 Hartree.