Correlation of structural and optical properties using virtual materials analysis

Holger Badorreck; Morten Steinecke; Lars Jensen; Detlev Ristau; Marco Jupe; Jérôme Muller; Romain Tonneau; Pavel Moskovkin; Stéphane Lucas; Andreas Pflug; Lina Grinevičiūtė; Algirdas Selskis; Tomas Tolenis

doi:10.1364/OE.27.022209

Correlation of structural and optical properties using virtual materials analysis

Holger Badorreck, Morten Steinecke, Lars Jensen, Detlev Ristau, Marco Jupe, Jérôme Muller, Romain Tonneau, Pavel Moskovkin, Stéphane Lucas, Andreas Pflug, Lina Grinevičiūtė, Algirdas Selskis, Tomas Tolenis

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Abstract

Thin film growth of TiO2 by physical vapor deposition processes is simulated in the Virtual Coater framework resulting in virtual thin films. The simulations are carried out for artificial, simplified deposition conditions as well as for conditions representing a real coating process. The study focuses on porous films which exhibit a significant anisotropy regarding the atomistic structure and consequently, to the index of refraction. A method how to determine the effective anisotropic index of refraction of virtual thin films by the effective medium theory is developed. The simulation applies both, classical molecular dynamics as well as kinetic Monte Carlo calculations, and finally the properties of the virtual films are compared to experimentally grown films especially analyzing the birefringence in the evaluation.

Original language	English
Pages (from-to)	22209-22225
Number of pages	17
Journal	Optics Express
Volume	27
Issue number	16
DOIs	https://doi.org/10.1364/OE.27.022209
Publication status	Published - 5 Aug 2019

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title = "Correlation of structural and optical properties using virtual materials analysis",

abstract = "Thin film growth of TiO2 by physical vapor deposition processes is simulated in the Virtual Coater framework resulting in virtual thin films. The simulations are carried out for artificial, simplified deposition conditions as well as for conditions representing a real coating process. The study focuses on porous films which exhibit a significant anisotropy regarding the atomistic structure and consequently, to the index of refraction. A method how to determine the effective anisotropic index of refraction of virtual thin films by the effective medium theory is developed. The simulation applies both, classical molecular dynamics as well as kinetic Monte Carlo calculations, and finally the properties of the virtual films are compared to experimentally grown films especially analyzing the birefringence in the evaluation.",

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AU - Badorreck, Holger

AU - Steinecke, Morten

AU - Jensen, Lars

AU - Ristau, Detlev

AU - Jupe, Marco

AU - Muller, Jérôme

AU - Tonneau, Romain

AU - Moskovkin, Pavel

AU - Lucas, Stéphane

AU - Pflug, Andreas

AU - Grinevičiūtė, Lina

AU - Selskis, Algirdas

AU - Tolenis, Tomas

PY - 2019/8/5

Y1 - 2019/8/5

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AB - Thin film growth of TiO2 by physical vapor deposition processes is simulated in the Virtual Coater framework resulting in virtual thin films. The simulations are carried out for artificial, simplified deposition conditions as well as for conditions representing a real coating process. The study focuses on porous films which exhibit a significant anisotropy regarding the atomistic structure and consequently, to the index of refraction. A method how to determine the effective anisotropic index of refraction of virtual thin films by the effective medium theory is developed. The simulation applies both, classical molecular dynamics as well as kinetic Monte Carlo calculations, and finally the properties of the virtual films are compared to experimentally grown films especially analyzing the birefringence in the evaluation.

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Correlation of structural and optical properties using virtual materials analysis

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