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HomeMaterials Science ForumMaterials Science Forum Vol. 846Structural, Electronic and Optical Properties of...

Structural, Electronic and Optical Properties of Nd-Doped Anatase TiO₂ for Dye-Sensitized Solar Cells from Density Functional Theory

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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 TiO₂able 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.

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Main Tendencies in Applied Materials Science

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Materials Science Forum (Volume 846)

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726-733

DOI:

https://doi.org/10.4028/www.scientific.net/MSF.846.726

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Online since:

March 2016

Authors:

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

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Density Functional Theory, Dye-Sensitized Solar Cell, First-Principles, Nd-Doped TiO₂

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