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In silico study of the atomic and electronic structure of quantum dots of the CdTe family doped with atoms of rare earth elements

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Abstract

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.

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Authors and Affiliations

  1. Southern Federal University, Rostov-on-Don, Russia

    A. N. Kravtsova, S. A. Suchkova, M. B. Fayn & A. V. Soldatov

Authors
  1. A. N. Kravtsova
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  2. S. A. Suchkova
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  3. M. B. Fayn
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  4. A. V. Soldatov
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Corresponding author

Correspondence to A. N. Kravtsova.

Additional information

Translated from Zhurnal Strukturnoi Khimii, Vol. 57, No. 3, pp. 520-526, March-April, 2016.

Original Russian Text © 2016 A. N. Kravtsova, S. A. Suchkova, M. B. Fayn, A. V. Soldatov.

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Kravtsova, A.N., Suchkova, S.A., Fayn, M.B. et al. In silico study of the atomic and electronic structure of quantum dots of the CdTe family doped with atoms of rare earth elements. J Struct Chem 57, 491–496 (2016). https://doi.org/10.1134/S0022476616030100

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  • DOI: https://doi.org/10.1134/S0022476616030100

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