Details

Autor(en) / Beteiligte

• Ferhi, M.
• Horchani-Naifer, K.
• Bouzidi, C.
• Elhouichet, H.
• Ferid, M.

Titel

Crystal structure, electronic properties and optical band gap of KLa(1−x)Eux(PO3)4

Ist Teil von

• Journal of alloys and compounds, 2014-10, Vol.609, p.222-227

Ort / Verlag

Kidlington: Elsevier B.V

Erscheinungsjahr

2014

Link zum Volltext

Quelle

Elsevier ScienceDirect Journals

Beschreibungen/Notizen

• Projection along the a axis (a), electronic structure (b) and the Eu3+ concentration effect on the band gap (c) of KLa(1−x)Eux(PO3)4. [Display omitted] •Single crystal and Eu3+ doped powders of KLa(PO3)4 have been synthesized.•The crystal structure has been resolved.•Electronic properties have been performed by DFT method.•The chemical bonding properties have been discussed.•The experimental and computed optical band gaps have been compared and discussed. Crystal structure, electronic properties and optical band gap energies for KLa(1−x)Eux(PO3)4 have been investigated. The KLa(PO3) belongs to P21 space group characterized by three-dimensional framework built of (PO3)n chains. The energy-band structure, density of states, chemical bonds, and the band gap energy of KLa(PO3)4 have been investigated by the Density Functional Theory (DFT) method. It has an insulator character with a direct band gap of about 5.11eV. The experimental band gap energies of KLa(1−x)Eux(PO3)4 showed that the substitution between Eu3+ and La3+ influenced the distribution of the electronic structure and therefore determined the band gap energy.