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Issue 33, 2014
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Non-adiabatic molecular dynamics investigation of photoionization state formation and lifetime in Mn2+-doped ZnO quantum dots

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Abstract

The unique electronic structure of Mn2+-doped ZnO quantum dots gives rise to photoionization states that can be used to manipulate the magnetic state of the material and to generate zero-reabsorption luminescence. Fast formation and long non-radiative decay of this photoionization state is a necessary requirement for these important applications. In this work, surface hopping based non-adiabatic molecular dynamics are used to demonstrate the fast formation of a metal-to-ligand charge transfer state in a Mn2+-doped ZnO quantum dot. The formation occurs on an ultrafast timescale and is aided by the large density of states and significant mixing of the dopant Mn2+ 3dt2 levels with the valence-band levels of the ZnO lattice. The non-radiative lifetime of the photoionization states is also investigated.

Graphical abstract: Non-adiabatic molecular dynamics investigation of photoionization state formation and lifetime in Mn2+-doped ZnO quantum dots

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Article information


Submitted
18 Apr 2014
Accepted
06 Jul 2014
First published
08 Jul 2014

Phys. Chem. Chem. Phys., 2014,16, 17507-17514
Article type
Paper

Non-adiabatic molecular dynamics investigation of photoionization state formation and lifetime in Mn2+-doped ZnO quantum dots

S. A. Fischer, D. B. Lingerfelt, J. W. May and X. Li, Phys. Chem. Chem. Phys., 2014, 16, 17507
DOI: 10.1039/C4CP01683A

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