First-Principles Studies on Structural, Electronic and Optical Properties of Fe-doped Nis2 Counter Electrode for Dye-Sensitized Solar Cells using Dft+U

  • Nur Aisyah Ab Malik Marwan Faculty of Applied Sciences, Universiti Teknologi MARA, 40450 Shah Alam, Selangor, Malaysia
  • Nurakma Natasya Md Jahangir Alam Faculty of Applied Sciences, Universiti Teknologi MARA, 40450 Shah Alam, Selangor, Malaysia
  • Mohd Hazrie Samat Ionic Materials and Devices, Institute of Science, Universiti Teknologi MARA, 40450 Shah Alam, Selangor, Malaysia
  • Muhammad Zamir Mohyedin Faculty of Applied Sciences, Universiti Teknologi MARA, 40450 Shah Alam, Selangor, Malaysia
  • Nur Hafiz Hussin Faculty of Applied Sciences, Universiti Teknologi MARA, 26400 Jengka, Pahang, Malaysia
  • Oskar Hasdinor Hassan Faculty of Art and Design, Universiti Teknologi MARA, 40450, Shah Alam, Selangor, Malaysia
  • Muhd Zu Azhan Yahya Faculty of Defence Science and Technology, Universiti Pertahanan Nasional Malaysia, 57000 Kuala Lumpur, Malaysia
  • Mohamad Fariz Bin Mohamad Taib Faculty of Applied Sciences, Universiti Teknologi MARA,40450 Shah Alam, Selangor

Abstract

The structural, electronic and optical properties of nickel disulfide (NiS2) and iron (Fe)-doped NiS2 were computed by using first-principles calculations through the density functional theory (DFT) method. The Fe was used as a dopant element to understand the behavior and the key mechanism of Fe-doped NiS2 as a counter electrode in dye-sensitized solar cells (DSSC). The results indicated that the structural properties of the NiS2 as the cubic crystal structure with the space group Pa3 (205) (pyrite structure type) agree with experimental data. The density of states (DOS) of NiS2 and Fe-doped NiS2 shows a gapless bandgap due to Mott insulator behavior. As for optical properties, the optical absorption of NiS2 is shifted towards the infrared (IR) region when doping with Fe while the conductivity of Fe-doped NiS2 is slightly higher in conductivity. These optical properties show that Fe-doped NiS2 is good for photocatalytic activity and may provide an excellent electron charge transfer for a counter electrode in DSSC

Published
2020-08-25
How to Cite
AB MALIK MARWAN, Nur Aisyah et al. First-Principles Studies on Structural, Electronic and Optical Properties of Fe-doped Nis2 Counter Electrode for Dye-Sensitized Solar Cells using Dft+U. Scientific Research Journal, [S.l.], v. 17, n. 2, p. 81-98, aug. 2020. ISSN 2289-649X. Available at: <https://myjms.mohe.gov.my/index.php/SRJ/article/view/9920>. Date accessed: 19 may 2024. doi: https://doi.org/10.24191/srj.v17i2.9920.
Section
Emerging materials