Structural, Electronic and Optical Properties of Nd-Doped Anatase TiO<sub>2</sub> for Dye-Sensitized Solar Cells from Density Functional Theory Academic Article uri icon

abstract

  • The structural, electronic and optical properties of pure and neodymium (Nd) doped anatase titanium dioxide (TiO2)are investigated via first-principles calculations within density functional theory (DFT) approach. The band gap reduces to ~0.398 eV when Ti4+ is substituted with Nd3+ in TiO2 crystal structure. The presence of Nd 4f states in the conduction band of TiO2 clarifies the reducing of the band gap. The dielectric constant and refractive index of Nd-doped TiO2 increase compare to pure TiO2. Nd-doped TiO2 able to enhance light absorption to longer wavelength spectrum. The first-principles results obtained satisfy the criteria for Nd-doped TiO2 to become feasible photoanode material in dye-sensitized solar cell (DSSC) device.

authors

  • Samat, Mohd Hazrie
  • Hussin, N.H.
  • Taib, Mohamad Fariz Mohamad
  • Yaakob, Muhamad Kamil
  • Samsi, Noor Syafiqah
  • Aziz, Siti Sumaiyah Sheikh Abdul
  • Yahya, Muhd ZuAzhan
  • Ali, A.M.M.

publication date

  • 2016

number of pages

  • 7

start page

  • 726

end page

  • 733

volume

  • 846