Role of Surface Termination on Hot Electron Relaxation in Silicon Quantum Dots: A First-Principles Dynamics Simulation Study

Kyle G. Reeves, Andre Schleife, Alfredo A. Correa, Yosuke Kanai

Research output: Contribution to journalArticle

Abstract

The role of surface termination on phonon-mediated relaxation of an excited electron in quantum dots was investigated using first-principles simulations. The surface terminations of a silicon quantum dot with hydrogen and fluorine atoms lead to distinctively different relaxation behaviors, and the fluorine termination shows a nontrivial relaxation process. The quantum confined electronic states are significantly affected by the surface of the quantum dot, and we find that a particular electronic state dictates the relaxation behavior through its infrequent coupling to neighboring electronic states. Dynamical fluctuation of this electronic state results in a slow shuttling behavior within the manifold of unoccupied electronic states, controlling the overall dynamics of the excited electron with its characteristic frequency of this shuttling behavior. The present work revealed a unique role of surface termination, dictating the hot electron relaxation process in quantum-confined systems in the way that has not been considered previously.

Original languageEnglish (US)
Pages (from-to)6429-6433
Number of pages5
JournalNano letters
Volume15
Issue number10
DOIs
StatePublished - Oct 14 2015

Keywords

  • Fewest switches surface hopping
  • electron relaxation
  • quantum dots
  • silicon
  • surface passivation

ASJC Scopus subject areas

  • Bioengineering
  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanical Engineering

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