Correlation of structural and optical properties using virtual materials analysis

被引：20

作者：

Badorreck, Holger ^{[1
]}

Steinecke, Morten ^{[1
]}

Jensen, Lars ^{[1
]}

Ristau, Detlev ^{[1
]}

Jupe, Marco ^{[1
]}

Mueller, Jerome ^{[2
]}

Tonneau, Romain ^{[2
]}

Moskovkin, Pavel ^{[2
]}

Lucas, Stephane ^{[2
]}

Pflug, Andreas ^{[3
]}

Grineviciute, Lina ^{[4
]}

Selskis, Algirdas ^{[4
]}

Tolenis, Tomas ^{[4
]}

机构：

[1] Laser Zentrum Hannover eV, Hollerithallee 8, Hannover, Germany

[2] Univ Namur, Rue Bruxelles 61, Namur, Belgium

[3] Fraunhofer Inst Schicht & Oberflachentech IST, Bienroder Weg 54 E, Braunschweig, Germany

[4] Ctr Phys Sci & Technol, Savanoriu Ave 231, Vilnius, Lithuania

来源：

OPTICS EXPRESS | 2019年 / 27卷 / 16期

关键词：

MOLECULAR-DYNAMICS SIMULATIONS;

D O I：

10.1364/OE.27.022209

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

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. (C) 2019 Optical Society of America under the terms of the OSA Open Access Publishing Agreement

引用

页码：22209 / 22225

页数：17

共 30 条

[1] MOLECULAR-DYNAMICS SIMULATIONS AT CONSTANT PRESSURE AND-OR TEMPERATURE
ANDERSEN, HC
[J]. JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (04) : 2384 - 2393
[2] Arseneau S., 2008, JUNCTION ANAL REPRES
[3] Blackwell S, 2012, 2012 38TH IEEE PHOTOVOLTAIC SPECIALISTS CONFERENCE (PVSC), P2306, DOI 10.1109/PVSC.2012.6318059
[4] IMPROVED TETRAHEDRON METHOD FOR BRILLOUIN-ZONE INTEGRATIONS
BLOCHL, PE
JEPSEN, O
ANDERSEN, OK
[J]. PHYSICAL REVIEW B, 1994, 49 (23): : 16223 - 16233
[5] Born M., 1999, Principles of Optics, V7th ed.
[6] COLUMNAR MICROSTRUCTURE IN VAPOR-DEPOSITED THIN-FILMS
DIRKS, AG
LEAMY, HJ
[J]. THIN SOLID FILMS, 1977, 47 (03) : 219 - 233
[7] Molecular dynamics simulation of oxide thin film growth: Importance of the inter-atomic interaction potential
Georgieva, Violeta
Todorov, Ilian T.
Bogaerts, Annemie
[J]. CHEMICAL PHYSICS LETTERS, 2010, 485 (4-6) : 315 - 319
[8] Gilmore C. M., 2002, MOL DYNAMICS SIMULAT, P283
[9] Wide range investigation of duty cycle and frequency effects on bipolar magnetron sputtering of chromium nitride
Haye, Emile
Colaux, Julien L.
Moskovkin, Pavel
Pireaux, Jean-Jacques
Lucas, Stephane
[J]. SURFACE & COATINGS TECHNOLOGY, 2018, 350 : 84 - 94
[10] Heyd J, 2006, J CHEM PHYS, V124, DOI [10.1063/1.2204597, 10.1063/1.1564060]

← 1 2 3 →