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Correlation of structural and optical properties using virtual materials analysis.

Holger Badorreck, Morten Steinecke, Lars Jensen

    Optics Express
    |September 13, 2019
    PubMed
    Summary
    This summary is machine-generated.

    This study simulates titanium dioxide (TiO2) thin film growth using physical vapor deposition. Researchers developed a method to determine the anisotropic refractive index of porous virtual films, comparing simulation results with experimental data.

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    Area of Science:

    • Materials Science
    • Computational Physics
    • Thin Film Technology

    Background:

    • Physical vapor deposition (PVD) is crucial for creating thin films with specific optical properties.
    • Porous thin films, like those made of titanium dioxide (TiO2), often exhibit anisotropic behavior.
    • Understanding this anisotropy is key to controlling optical performance.

    Purpose of the Study:

    • To simulate the growth of TiO2 thin films using the Virtual Coater framework.
    • To develop and apply a method for determining the effective anisotropic refractive index of simulated porous films.
    • To compare simulation results with experimentally grown films, focusing on birefringence.

    Main Methods:

    • Utilizing the Virtual Coater framework for thin film growth simulation.
    • Employing classical molecular dynamics and kinetic Monte Carlo calculations.
    • Applying effective medium theory to determine the anisotropic refractive index.

    Main Results:

    • Simulations generated virtual porous TiO2 thin films with significant structural anisotropy.
    • An effective method was developed to calculate the anisotropic refractive index from simulated film structures.
    • Birefringence analysis revealed good agreement between simulated and experimentally grown films.

    Conclusions:

    • The Virtual Coater framework effectively simulates anisotropic TiO2 thin film growth.
    • The developed method accurately determines the effective anisotropic refractive index of porous films.
    • Simulation provides valuable insights into experimental thin film properties and birefringence.