Theoretical Design of Effective Multilayer Optical Coatings Using Oxyhydride Thin Films

TL;DR

This paper uses computer simulations to analyze the optical properties of yttrium oxyhydride compounds, aiming to design effective multilayer optical coatings with potential nonlinear optical applications.

Contribution

It introduces a computational approach to model optical responses of yttrium oxyhydrides and proposes new coating designs based on these materials.

Findings

Y4H10O and YHO have distinct optical spectra in the visible range.

Y4H10O exhibits large second-order optical nonlinearity.

Proposed coatings incorporate yttrium oxyhydrides for improved optical performance.

Abstract

Rare-earth metal oxyhydride compositions are currently attracting increasing attention to develop materials with unusual optical responses. Herein, using computer simulations of the electronic and optical properties, the optical responses of two stable yttrium oxyhydride compounds, Y4H10O and YHO, are studied for the visible light range. The emphasis is on modeling macroscopic optical characteristics, which are numerically derived within a conventional scheme using refractive indices, and absorption, transmittance, and reflection spectra. The main goal is twofold: first, to simulate spectral behavior of different single-phase and two-phase oxyhydride compositions and second, to conduct a comparative analysis that could explain the features of the transmission spectra measured for different samples. Based on the obtained results, models of new optical coatings are proposed in which yttrium oxyhydrides play the key role. In the context of nonlinear optics, the frequency profile of the second-order susceptibility for the noncentrosymmetric cubic structure of Y4H10O is evaluated and it is shown that this system could exhibit large optical nonlinearity.