Comparative Analysis of the Electronic Energy Structure of Nanocrystalline Polymorphs of Y2O3 Thin Layers: Theory and Experiments

TL;DR

This study combines experimental fabrication and characterization with theoretical DFT simulations to analyze the electronic structure of nanocrystalline Y2O3 thin layers, revealing stability and minimal defect influence, supporting their potential in optical applications.

Contribution

It provides a comprehensive analysis of the electronic structure of nanocrystalline Y2O3 phases through combined experimental and theoretical approaches, highlighting their stability and optical properties.

Findings

Crystalline ordering observed in nanocrystalline films with 10-14 nm grains.

Insignificant differences in electronic structure between cubic and monoclinic phases.

Band broadening due to energy level splitting aligns with experimental spectra.

Abstract

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