In silico study of the atomic and electronic structure of quantum dots of the CdTe family doped with atoms of rare earth elements
| Autor: | Alexander V. Soldatov, M. B. Fayn, S. A. Suchkova, Antonina N. Kravtsova |
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| Rok vydání: | 2016 |
| Předmět: |
Solid-state physics
Condensed Matter::Other Chemistry Physics::Medical Physics Doping Ab initio 02 engineering and technology Electronic structure Condensed Matter::Mesoscopic Systems and Quantum Hall Effect 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences XANES Spectral line 0104 chemical sciences Inorganic Chemistry Condensed Matter::Materials Science Quantum dot Materials Chemistry Density functional theory Physical and Theoretical Chemistry Atomic physics 0210 nano-technology |
| Zdroj: | Journal of Structural Chemistry. 57:491-496 |
| ISSN: | 1573-8779 0022-4766 |
| Popis: | An in silico study of semiconductor quantum dots of the CdTe family doped with atoms of rare earth elements is performed based of density functional theory. An ab initio computer design of quantum dots based on CdTe nanoparticles doped with Eu и Gd atoms is carried out. Partial densities of states of CdTe:Eu and CdTe:Gd quantum dots are calculated and analyzed. X-ray absorption near edge (XANES) spectra near the Eu K-, L 1-, and L 3- and Gd K-, L 1-, and L 3-edges of CdTe:Eu and CdTe:Gd quantum dots are calculated. The sensitivity of XANES spectroscopy for the verification of parameters of a nanosized atomic structure of quantum dots based on CdTe particles doped with atoms of rare earth elements and the determination of the local atomic structure around the atoms of rare earth elements in quantum dots is demonstrated. |
| Databáze: | OpenAIRE |
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