First-principles studies on structural, electronic and optical properties of Fe-doped NiS2 counter electrode for Dye- sensitised solar cells using DFT+U / Nur Aisyah Ab Malik Marwan …[et al.]

Ab Malik Marwan, Nur Aisyah and Md Jahangir Alam, Nurakma Natasya and Samat, Mohd Hazrie and Mohyedin, Muhammad Zamir and Hussin, Nur Hafiz and Hassan, Oskar Hasdinor and Yahya, Muhd Zu Azhan and Mohamad Taib, Mohamad Fariz (2020) First-principles studies on structural, electronic and optical properties of Fe-doped NiS2 counter electrode for Dye- sensitised solar cells using DFT+U / Nur Aisyah Ab Malik Marwan …[et al.]. Scientific Research Journal, 17 (2). pp. 82-98. ISSN 2289-649X

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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 behaviour and the key mechanism of Fe-doped NiS2 as a counter electrode in dye-sensitised 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-Hubbard 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 suitable for the photocatalytic activity and may provide an excellent electron charge transfer for a counter electrode in DSSC.

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Item Type: Article
Creators:
Creators
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Ab Malik Marwan, Nur Aisyah
UNSPECIFIED
Md Jahangir Alam, Nurakma Natasya
UNSPECIFIED
Samat, Mohd Hazrie
UNSPECIFIED
Mohyedin, Muhammad Zamir
UNSPECIFIED
Hussin, Nur Hafiz
UNSPECIFIED
Hassan, Oskar Hasdinor
UNSPECIFIED
Yahya, Muhd Zu Azhan
UNSPECIFIED
Mohamad Taib, Mohamad Fariz
mfariz@uitm.edu.my
Subjects: Q Science > QD Chemistry > Physical and theoretical chemistry
T Technology > TP Chemical technology > Reactive dyes
Divisions: Universiti Teknologi MARA, Shah Alam > Research Management Centre (RMC)
Journal or Publication Title: Scientific Research Journal
UiTM Journal Collections: UiTM Journal > Scientific Research Journal (SRJ)
ISSN: 2289-649X
Volume: 17
Number: 2
Page Range: pp. 82-98
Official URL: https://srj.uitm.edu.my/
Item ID: 34626
Uncontrolled Keywords: counter electrode, density functional theory, structural properties
URI: https://ir.uitm.edu.my/id/eprint/34626

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34626

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