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Theoretical Evaluation of Spin-Dependent Auger De-Excitation in Mn2+-Doped Semiconductor Nanocrystals

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    Theoretical Evaluation of Spin-Dependent Auger De-Excitation in Mn2+-Doped Semiconductor Nanocrystals
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    Department of Chemistry, University of Washington, Seattle, Washington 98195-1700, United States
    *E-mail: [email protected]; [email protected]
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    The Journal of Physical Chemistry C

    Cite this: J. Phys. Chem. C 2012, 116, 20, 11223–11231
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    https://doi.org/10.1021/jp2118828
    Published April 11, 2012
    Copyright © 2012 American Chemical Society
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    Abstract

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    A quantitative method for analysis of fast Mn2+-centered Auger processes in Mn2+-doped semiconductors is introduced. Analytical expressions have been derived that describe the Coulomb (″direct″) and exchange (″sp–d″) contributions to Mn2+-electron Auger de-excitation rate constants. All of the quantities in these expressions can be calculated using existing electronic structure methods without the computational expense of multireference approaches. Using time-dependent density functional theory to generate input parameters, these expressions have been applied to calculate Auger de-excitation rate constants in Mn2+-doped CdS nanocrystals. The results of these calculations agree well with experiment. Analysis reveals that the large rate constants for Auger de-excitation in Mn2+-doped semiconductors are primarily attributable to effective s–d exchange coupling.

    Copyright © 2012 American Chemical Society

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    The Journal of Physical Chemistry C

    Cite this: J. Phys. Chem. C 2012, 116, 20, 11223–11231
    Click to copy citationCitation copied!
    https://doi.org/10.1021/jp2118828
    Published April 11, 2012
    Copyright © 2012 American Chemical Society
    Request reuse permissions

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