6533b831fe1ef96bd1298ea5
RESEARCH PRODUCT
Electronic and optical properties of CeO 2 from first principles calculations
Mohamed BiziMohammed El KhalifiFabien Picaudsubject
Valence (chemistry)Band gapChemistryGeneral Chemical EngineeringGeneral EngineeringAnalytical chemistry02 engineering and technologyElectronic structureMolar absorptivity010402 general chemistry021001 nanoscience & nanotechnology01 natural sciencesMolecular physics[ CHIM ] Chemical Sciences0104 chemical sciencesAnalytical ChemistryHybrid functionalPartial density of states[CHIM]Chemical SciencesCeo2 nanoparticles0210 nano-technologyRefractive indexdescription
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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2016-01-01 |