Comparative analysis of the electronic energy structure of nanocrystalline polymorphs of Y2O3 thin Layers: Theory and experiments

The results of fabrication and characterization atomic structure nanocrystalline thin layers Y2O3 in cubic monoclinic phases is reported. Experimental data demonstrate crystalline ordering films with average grain size ~10-14 nm both for studied structures. Density Functional Theory (DFT) based simulations insignificant differences electronic these the bulk on surfaces. Theoretical modeling also pointed out significant broadening valence conductive bands caused by means energy levels splitting agreement experimental (X-ray photoelectron photoluminescence spectra). presence various intrinsic extrinsic defects (including surface adsorption carbon mono- dioxide) does not promote visible changes phases. Optical absorption luminescence measurements indicate bandgap reduction very little contribution from defect states. Simulation compression expanding stability even under strain. Results comprehensive studies that yttrium oxide are prospective optical applications as a stable material.