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Study of Electronic Structure of 3d Transition Matals-Doped TiO2 Based on Band Calculations:a DFT Study

Torabi Rad, Morteza | 2018

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  1. Type of Document: M.Sc. Thesis
  2. Language: Farsi
  3. Document No: 50513 (03)
  4. University: Sharif University of Technology
  5. Department: Chemistry
  6. Advisor(s): Gholami, Mohammad Reza; Elahifard, Mohammad Reza
  7. Abstract:
  8. We present a systematic study of the composition, electronic structure, and the band gap energy in pure, Cu-doped and O-vacancy@Cu-doped TiO2 using periodic density functional theory (DFT) calculations by several techniques implemented by Abinit code. Herein, the effect of Cu impurity and O-vacancy in three famous crystalline structures of TiO2 i.e. rutile, anatase and brookite, with 6.25% and 12.5% of Cu impurity were investigated. Bulk titania was modeled using 2×2×1, 2×1×1 and 1×1×1 super cells (24 atoms with formula of Ti8O16) and 2×2×2, 2 2×1 and 1×2×1 super cells (48 atoms with formula of Ti16O32) for rutile, anatase and brookite phases, respectively. One Ti atom replaces with Cu atom in 24 and 48 atoms of TiO2 bulk to simulate 12.5% and 6.25% of Cu impurity respectively.
    Our calculations overestimate the lattice parameters of the simulated composites with 4% in versus of the experimental results. Also, while 6.25% of Cu impurity didn’t change the band gap value of brookite, it decreased and increased that value for the rutile and anatase phases respectively. 12.5% of Cu impurity may enlarge the band gap of brookite phase and diminish the band gaps of anatase and rutile phases
  9. Keywords:
  10. Titanium Dioxide ; Oxygen Deficiency ; Density Functional Theory (DFT) ; Band Gap ; Photocatalyst ; Electron Structure

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