First-principles study of native defects in anatase TiO2

Sutassana Na-Phattalung, M. F. Smith, Kwiseon Kim, Mao-Hua Du, Su-Huai Wei, S. B. Zhang, and Sukit Limpijumnong
Phys. Rev. B 73, 125205 – Published 31 March 2006

Abstract

Native point defects in anatase TiO2 are investigated by using first-principles pseudopotential calculations based on density-functional theory (DFT). Antisite defects, namely, Ti-antisite (TiO) and O-antisite (OTi), have high formation energies and are hence unstable. In contrast, all other fundamental native defects (Tii, Oi, VTi, and VO) have low formation energies. In particular, titanium interstitial (Tii) is a quadruple donor defect with lowest formation energy in p-type samples, whereas Ti vacancy (VTi) is a quadruple acceptor defect with lowest formation energy in n-type samples. Interstitial oxygen (Oi) would spontaneously and strongly bind to lattice oxygen, resulting in a neutral O2 dimer substituting on one O site. None of the four low-energy defects have energy levels inside the DFT band gap.

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  • Received 21 January 2006

DOI:https://doi.org/10.1103/PhysRevB.73.125205

©2006 American Physical Society

Authors & Affiliations

Sutassana Na-Phattalung1,2, M. F. Smith1, Kwiseon Kim3, Mao-Hua Du3, Su-Huai Wei3, S. B. Zhang3, and Sukit Limpijumnong1,2,3

  • 1National Synchrotron Research Center, Nakhon Ratchasima, Thailand
  • 2School of Physics, Suranaree University of Technology, Nakhon Ratchasima, Thailand
  • 3National Renewable Energy Laboratory, Golden, Colorado 80401, USA

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Issue

Vol. 73, Iss. 12 — 15 March 2006

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