Electron Trapping at Point Defects on Hydroxylated Silica Surfaces

Livia Giordano, Peter V. Sushko, Gianfranco Pacchioni, and Alexander L. Shluger
Phys. Rev. Lett. 99, 136801 – Published 24 September 2007

Abstract

The origin of electron trapping and negative charging of hydroxylated silica surfaces is predicted based on accurate quantum-mechanical calculations. The calculated electron affinities of the two dominant neutral paramagnetic defects, the nonbridging oxygen center, SiO, and the silicon dangling bond, Si, demonstrate that both defects are deep electron traps and can form the corresponding negatively charged defects. We predict the structure and optical absorption energies of these diamagnetic defects.

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  • Received 5 April 2007

DOI:https://doi.org/10.1103/PhysRevLett.99.136801

©2007 American Physical Society

Authors & Affiliations

Livia Giordano1, Peter V. Sushko2, Gianfranco Pacchioni1, and Alexander L. Shluger2

  • 1Dipartimento di Scienza dei Materiali, Università di Milano-Bicocca, via R. Cozzi, 53-20125 Milano, Italy
  • 2Department of Physics and Astronomy, London Centre for Nanotechnology, Materials Simulation Laboratory, University College London, Gower Street, London WC1E 6BT, United Kingdom

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Issue

Vol. 99, Iss. 13 — 28 September 2007

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