Details
| Original language | English |
|---|---|
| Pages (from-to) | A159-A168 |
| Journal | Applied Optics |
| Issue number | 4 |
| Publication status | Published - 1 Feb 2014 |
Abstract
The electronic and optical properties of TiO2atomic structures representing simulated thin films have been investigated using density functional theory. Suitable model parameters and system sizes have been identified in advance by validation of the results with experimental data. Dependencies of the electronic band gap and the refractive index have been calculated as a function of film density. The results of the performed calculations have been compared to characterized optical properties of titania single layers deposited using different coating techniques. The modeled dependencies are consistent with experimental observations, and absolute magnitudes of simulated values are in agreement with measured optical data.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Atomic and Molecular Physics, and Optics
- Engineering(all)
- Engineering (miscellaneous)
- Engineering(all)
- Electrical and Electronic Engineering
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In: Applied Optics, No. 4, 01.02.2014, p. A159-A168.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Calculation of optical and electronic properties of modeled titanium dioxide films of different densities
AU - Turowski, Marcus
AU - Amotchkina, Tatiana
AU - Ehlers, Henrik
AU - Jupé, Marco
AU - Ristau, Detlev
N1 - Publisher Copyright: © 2013 Optical Society of America. Copyright: Copyright 2020 Elsevier B.V., All rights reserved.
PY - 2014/2/1
Y1 - 2014/2/1
N2 - The electronic and optical properties of TiO2atomic structures representing simulated thin films have been investigated using density functional theory. Suitable model parameters and system sizes have been identified in advance by validation of the results with experimental data. Dependencies of the electronic band gap and the refractive index have been calculated as a function of film density. The results of the performed calculations have been compared to characterized optical properties of titania single layers deposited using different coating techniques. The modeled dependencies are consistent with experimental observations, and absolute magnitudes of simulated values are in agreement with measured optical data.
AB - The electronic and optical properties of TiO2atomic structures representing simulated thin films have been investigated using density functional theory. Suitable model parameters and system sizes have been identified in advance by validation of the results with experimental data. Dependencies of the electronic band gap and the refractive index have been calculated as a function of film density. The results of the performed calculations have been compared to characterized optical properties of titania single layers deposited using different coating techniques. The modeled dependencies are consistent with experimental observations, and absolute magnitudes of simulated values are in agreement with measured optical data.
UR - http://www.scopus.com/inward/record.url?scp=84942374206&partnerID=8YFLogxK
U2 - 10.1364/ao.53.00a159
DO - 10.1364/ao.53.00a159
M3 - Article
AN - SCOPUS:84942374206
SP - A159-A168
JO - Applied Optics
JF - Applied Optics
SN - 1559-128X
IS - 4
ER -