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Anisotropic Effects of Oxygen Vacancies on Electrochromic Properties and Conductivity of γ-Monoclinic WO3
- Publication Year :
- 2016
- Publisher :
- American Chemical Society, 2016.
-
Abstract
- Tungsten trioxide (WO$_3$) is a paradigmatic electrochromic material, whose peculiar optical properties in the presence of oxygen vacancies or intercalated alkali atoms have been observed and investigated for a long time. In this paper we propose a rationalization of experiments based on first-principles calculations of optical and electrical properties of oxygen deficient (reduced) WO$_3$. Our approach is based on a parameter-free dielectric-dependent hybrid density functional methodology, used in combination with the charge transition levels formalism, for studying excitation mechanisms in the presence of defects. Our results indicate that oxygen vacancies lead to a different physics in $\gamma$-monoclinic WO$_3$, depending on the orientation of the W-O-W chain where the vacancy is created, thus evidencing strong anisotropic effects rooted in the peculiar structural properties of the original nondefective monoclinic cell. Different types of oxygen vacancies can hence be classified on the basis of the calculated ground state properties, electronic structure, and excitation/emission energies, giving a satisfactory explanation to a range of experimental observations made on oxygen deficient WO$_3$.<br />Comment: Accepted for publication in J. Phys. Chem. C
- Subjects :
- chemistry.chemical_element
Surfaces, Coatings and Film
02 engineering and technology
Conductivity
010402 general chemistry
01 natural sciences
Oxygen
chemistry.chemical_compound
Vacancy defect
Physical and Theoretical Chemistry
Anisotropy
Condensed Matter - Materials Science
Electronic, Optical and Magnetic Material
021001 nanoscience & nanotechnology
Tungsten trioxide
0104 chemical sciences
Surfaces, Coatings and Films
Electronic, Optical and Magnetic Materials
General Energy
Energy (all)
chemistry
Chemical physics
Electrochromism
0210 nano-technology
Excitation
Monoclinic crystal system
Subjects
Details
- Language :
- English
- Database :
- OpenAIRE
- Accession number :
- edsair.doi.dedup.....590aad7d8ab0052258af506bb6d2a7d6