Correlation of structural and optical properties using virtual materials analysis

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

Research output: Contribution to journalArticle

12 Downloads (Pure)

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 languageEnglish
Pages (from-to)22209-22225
Number of pages17
JournalOptics Express
Volume27
Issue number16
DOIs
Publication statusPublished - 5 Aug 2019

Fingerprint

optical properties
refraction
thin films
birefringence
coating
simulation
vapor deposition
molecular dynamics
anisotropy
evaluation
kinetics

Cite this

Moskovkin, P., Badorreck, H., Steinecke, M., Jensen, L., Ristau, D., Jupe, M., ... Tolenis, T. (2019). Correlation of structural and optical properties using virtual materials analysis. Optics Express, 27(16), 22209-22225. https://doi.org/10.1364/OE.27.022209
Moskovkin, Pavel ; Badorreck, Holger ; Steinecke, Morten ; Jensen, Lars ; Ristau, Detlev ; Jupe, Marco ; Muller, Jérôme ; Lucas, Stéphane ; Pflug, Andreas ; Grinevičiūtė, Lina ; Selskis, Algirdas ; Tolenis, Tomas. / Correlation of structural and optical properties using virtual materials analysis. In: Optics Express. 2019 ; Vol. 27, No. 16. pp. 22209-22225.
@article{1a47d080b9c141e58d9bfdcf2797a7eb,
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.",
author = "Pavel Moskovkin and Holger Badorreck and Morten Steinecke and Lars Jensen and Detlev Ristau and Marco Jupe and J{\'e}r{\^o}me Muller and St{\'e}phane Lucas and Andreas Pflug and Lina Grinevičiūtė and Algirdas Selskis and Tomas Tolenis",
year = "2019",
month = "8",
day = "5",
doi = "10.1364/OE.27.022209",
language = "English",
volume = "27",
pages = "22209--22225",
journal = "Opt. Express",
issn = "1094-4087",
publisher = "The Optical Society",
number = "16",

}

Moskovkin, P, Badorreck, H, Steinecke, M, Jensen, L, Ristau, D, Jupe, M, Muller, J, Lucas, S, Pflug, A, Grinevičiūtė, L, Selskis, A & Tolenis, T 2019, 'Correlation of structural and optical properties using virtual materials analysis', Optics Express, vol. 27, no. 16, pp. 22209-22225. https://doi.org/10.1364/OE.27.022209

Correlation of structural and optical properties using virtual materials analysis. / Moskovkin, Pavel; Badorreck, Holger; Steinecke, Morten; Jensen, Lars; Ristau, Detlev; Jupe, Marco; Muller, Jérôme; Lucas, Stéphane; Pflug, Andreas; Grinevičiūtė, Lina; Selskis, Algirdas; Tolenis, Tomas.

In: Optics Express, Vol. 27, No. 16, 05.08.2019, p. 22209-22225.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Correlation of structural and optical properties using virtual materials analysis

AU - Moskovkin, Pavel

AU - Badorreck, Holger

AU - Steinecke, Morten

AU - Jensen, Lars

AU - Ristau, Detlev

AU - Jupe, Marco

AU - Muller, Jérôme

AU - Lucas, Stéphane

AU - Pflug, Andreas

AU - Grinevičiūtė, Lina

AU - Selskis, Algirdas

AU - Tolenis, Tomas

PY - 2019/8/5

Y1 - 2019/8/5

N2 - 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.

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.

UR - http://www.scopus.com/inward/record.url?scp=85070302990&partnerID=8YFLogxK

U2 - 10.1364/OE.27.022209

DO - 10.1364/OE.27.022209

M3 - Article

VL - 27

SP - 22209

EP - 22225

JO - Opt. Express

JF - Opt. Express

SN - 1094-4087

IS - 16

ER -

Moskovkin P, Badorreck H, Steinecke M, Jensen L, Ristau D, Jupe M et al. Correlation of structural and optical properties using virtual materials analysis. Optics Express. 2019 Aug 5;27(16):22209-22225. https://doi.org/10.1364/OE.27.022209