Open AccessCorrelation of structural and optical properties using virtual materials analysis
Author(s) -
Holger Badorreck,
Morten Steinecke,
Lars Jensen,
Detlev Ristau,
Marco Jupé,
Jérôme Müller,
Romain Tonneau,
Pavel Moskovkin,
Stéphane Lucas,
Andreas Pflug,
Lina Grinevičiūtė,
Algirdas Selskis,
Tomas Tolenis
Publication year - 2019
Publication title -
optics express
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.394
H-Index - 271
ISSN - 1094-4087
DOI - 10.1364/oe.27.022209
Subject(s) - birefringence , refractive index , thin film , materials science , anisotropy , optics , monte carlo method , refraction , deposition (geology) , porosity , coating , porous medium , physical vapor deposition , optoelectronics , nanotechnology , physics , composite material , paleontology , statistics , mathematics , sediment , biology
Thin film growth of ${\textrm{TiO}}_2$TiO 2 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.