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

Sean A. Fischer, David B. Lingerfelt, Joseph W. May, Xiaosong Li

Research output: Contribution to journalArticlepeer-review

24 Scopus citations

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.

Original languageEnglish
Pages (from-to)17507-17514
Number of pages8
JournalPhysical Chemistry Chemical Physics
Volume16
Issue number33
DOIs
StatePublished - Jul 30 2014
Externally publishedYes

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