Open AccessFirst-Principles Studies on Structural, Electronic and Optical Properties of Fe-doped Nis2 Counter Electrode for Dye-Sensitized Solar Cells using Dft+U
Author(s) -
Nur Aisyah Ab Malik Marwan,
N.N. Alam,
Mohd Hazrie Samat,
Muhammad Zamir Mohyedin,
Nur Hafiz Hussin,
Oskar Hasdinor Hassan,
Muhd Zu Azhan Yahya,
Mohamad Fariz Bin Mohamad Taib
Publication year - 2020
Publication title -
scientific research journal/scientific research journal
Language(s) - English
Resource type - Journals
eISSN - 2289-649X
pISSN - 1675-7009
DOI - 10.24191/srj.v17i2.9920
Subject(s) - dye sensitized solar cell , density functional theory , materials science , doping , dopant , auxiliary electrode , optical conductivity , electronic structure , conductivity , band gap , electrode , optoelectronics , nanotechnology , chemical physics , chemistry , computational chemistry , electrolyte
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