Density functional theory calculation of the electronic structure ofPhotoluminescent properties and structural disorder
- 26 March 2004
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 69 (12), 125115
- https://doi.org/10.1103/physrevb.69.125115
Abstract
First-principles quantum-mechanical techniques, based on density functional theory (B3LYP level) were employed to study the electronic structure of ordered and deformed asymmetric models for Electronic properties are analyzed and the relevance of the present theoretical and experimental results on the photoluminescence behavior is discussed. The presence of localized electronic levels in the band gap, due to the symmetry break, would be responsible for the visible photoluminescence of the amorphous state at room temperature. Thin films were synthesized following a soft chemical processing. Their structure was confirmed by x-ray data and the corresponding photoluminescence properties measured.
Keywords
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