Fitxers
Tipus de document
ArticleVersió
Versió publicadaData de publicació
Llicència de publicació
Si us plau utilitzeu sempre aquest identificador per citar o enllaçar aquest document: https://hdl.handle.net/2445/222412
Atomic and Electronic Structures of Co-Doped In2O3 from Experiment and Theory
Títol de la revista
Director/Tutor
ISSN de la revista
Títol del volum
Recurs relacionat
Resum
The synthesis and properties of stoichiometric, reduced, and Co-doped In2O3 are described in the light of several experimental techniques, including X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), ultraviolet (UV)–visible spectroscopy, porosimetry, and density functional theory (DFT) methods on appropriate models. DFT-based calculations provide an accurate prediction of the atomic and electronic structure of these systems. The computed lattice parameter is linearly correlated with the experimental result in the Co concentration ranging from 1.0 to 5.0%. For higher Co concentrations, the theoretical-experimental analysis of the results indicates that the dopant is likely to be preferentially present at surface sites. The analysis of the electronic structure supports the experimental assignment of Co2+ for the doped material. Experiments and theory find that the presence of Co has a limited effect on the material band gap.
Matèries
Matèries (anglès)
Citació
Citació
VOCCIA, Maria, et al. Atomic and Electronic Structures of Co-Doped In2O3 from Experiment and Theory. ACS Applied Materials & Interfaces. 2024. Vol. 16, num. 23, pags. 30157-30165. ISSN 1944-8244. [consulted: 4 of August of 2026]. Available at: https://hdl.handle.net/2445/222412