Ab initio study of charge trapping and dielectric properties of Ti-doped HfO2

D. Muñoz Ramo, A. L. Shluger, and G. Bersuker
Phys. Rev. B 79, 035306 – Published 8 January 2009


The electronic structure and relative stability of monoclinic, tetragonal, and cubic phases of HfO2 with Ti doping in the range of 3.125%–37.5% are studied by means of first-principles calculations. The dielectric response, and electron and hole trapping properties of Ti-doped monoclinic HfO2 are calculated using a hybrid density-functional B3LYP. The incorporation of Ti into HfO2 induces higher polarizability of Hf and O ions, accompanied by an increase in the static dielectric constant and softening of phonon modes. However, the Ti ions serve as deep electron traps inducing localized levels in the gap and, at high Ti concentrations, the HfO2 conduction-band offset with Si is effectively reduced by about 1.5 eV.

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  • Received 14 July 2008


©2009 American Physical Society

Authors & Affiliations

D. Muñoz Ramo1, A. L. Shluger1,2, and G. Bersuker3

  • 1Department of Physics and Astronomy, University College London and The London Centre for Nanotechnology, Gower Street, London WC1E 6BT, United Kingdom
  • 2WPI Advanced Institute for Materials Research, Tohoku University, 2-1-1 Katahira, Aoba, Sendai 980-8577, Japan
  • 3SEMATECH, 2706 Metropolis Drive, Austin, Texas 78741, USA

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Vol. 79, Iss. 3 — 15 January 2009

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