Electronic and optical properties of CeO 2 from first principles calculations
- Resource Type
- Authors
- Mohamed Bizi; Mohammed El Khalifi; Fabien Picaud
- Source
- Analytical Methods
Analytical Methods, Royal Society of Chemistry, 2016, 8 (25), pp.5045-5052. 〈10.1039/C6AY00374E〉
Analytical Methods, Royal Society of Chemistry, 2016, 8 (25), pp.5045-5052. ⟨10.1039/C6AY00374E⟩
- Subject
- Valence (chemistry)
Band gap
Chemistry
General Chemical Engineering
General Engineering
Analytical chemistry
02 engineering and technology
Electronic structure
Molar absorptivity
010402 general chemistry
021001 nanoscience & nanotechnology
01 natural sciences
Molecular physics
[ CHIM ] Chemical Sciences
0104 chemical sciences
Analytical Chemistry
Hybrid functional
Partial density of states
[CHIM]Chemical Sciences
Ceo2 nanoparticles
0210 nano-technology
Refractive index
- Language
- English
- ISSN
- 1759-9660
International audience; First-principles calculations of the electronic structure of CeO2 nanoparticles (NPs) were performed to investigate published experimental data obtained by different spectroscopies. The main features of the valence and conduction bands have been analyzed from the total and partial density of states. Several functionals were applied to interpret and quantify the optical properties, including the dielectric function, extinction coefficient and refractive index. It is found that the on-site hybrid functional B3PW91 modelled most suitably the band gap region of CeO2 NPs and consequently gave a more accurate band gap value. It also agreed very well with the experimental values especially in the visible-ultraviolet optical range.