Staff View: 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.]

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.]

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-...

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Main Authors:	Ab Malik Marwan, Nur Aisyah, Md Jahangir Alam, Nurakma Natasya, Samat, Mohd Hazrie, Mohyedin, Muhammad Zamir, Hussin, Nur Hafiz, Hassan, Oskar Hasdinor, Yahya, Muhd Zu Azhan, Mohamad Taib, Mohamad Fariz
Format:	Article
Language:	English
Published:	Universiti Teknologi MARA Shah Alam 2020
Subjects:	Physical and theoretical chemistry Reactive dyes
Online Access:	http://ir.uitm.edu.my/id/eprint/34626/1/34626.pdf http://ir.uitm.edu.my/id/eprint/34626/ https://srj.uitm.edu.my/ https://doi.org/10.24191/srj.v17i2.9920
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spelling	my.uitm.ir.346262020-09-24T04:07:40Z http://ir.uitm.edu.my/id/eprint/34626/ 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 Md Jahangir Alam, Nurakma Natasya Samat, Mohd Hazrie Mohyedin, Muhammad Zamir Hussin, Nur Hafiz Hassan, Oskar Hasdinor Yahya, Muhd Zu Azhan Mohamad Taib, Mohamad Fariz Physical and theoretical chemistry Reactive dyes 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. Universiti Teknologi MARA Shah Alam 2020 Article PeerReviewed text en http://ir.uitm.edu.my/id/eprint/34626/1/34626.pdf 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 https://srj.uitm.edu.my/ https://doi.org/10.24191/srj.v17i2.9920
institution	Universiti Teknologi Mara
building	Tun Abdul Razak Library
collection	Institutional Repository
continent	Asia
country	Malaysia
content_provider	Universiti Teknologi Mara
content_source	UiTM Institutional Repository
url_provider	http://ir.uitm.edu.my/
language	English
topic	Physical and theoretical chemistry Reactive dyes
spellingShingle	Physical and theoretical chemistry Reactive dyes Ab Malik Marwan, Nur Aisyah Md Jahangir Alam, Nurakma Natasya Samat, Mohd Hazrie Mohyedin, Muhammad Zamir Hussin, Nur Hafiz Hassan, Oskar Hasdinor Yahya, Muhd Zu Azhan Mohamad Taib, Mohamad Fariz 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.]
description	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.
format	Article
author	Ab Malik Marwan, Nur Aisyah Md Jahangir Alam, Nurakma Natasya Samat, Mohd Hazrie Mohyedin, Muhammad Zamir Hussin, Nur Hafiz Hassan, Oskar Hasdinor Yahya, Muhd Zu Azhan Mohamad Taib, Mohamad Fariz
author_facet	Ab Malik Marwan, Nur Aisyah Md Jahangir Alam, Nurakma Natasya Samat, Mohd Hazrie Mohyedin, Muhammad Zamir Hussin, Nur Hafiz Hassan, Oskar Hasdinor Yahya, Muhd Zu Azhan Mohamad Taib, Mohamad Fariz
author_sort	Ab Malik Marwan, Nur Aisyah
title	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.]
title_short	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.]
title_full	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.]
title_fullStr	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.]
title_full_unstemmed	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.]
title_sort	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.]
publisher	Universiti Teknologi MARA Shah Alam
publishDate	2020
url	http://ir.uitm.edu.my/id/eprint/34626/1/34626.pdf http://ir.uitm.edu.my/id/eprint/34626/ https://srj.uitm.edu.my/ https://doi.org/10.24191/srj.v17i2.9920
_version_	1685651220173160448
score	13.211869

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.]

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