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-...
| Main Authors: | , , , , , , , |
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| Format: | Article |
| Language: | English |
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Universiti Teknologi MARA Shah Alam
2020
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| Online Access: | https://ir.uitm.edu.my/id/eprint/34626/ |
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| 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 |
| building | UiTM Institutional Repository |
| collection | Online Access |
| 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. |
| first_indexed | 2025-11-14T23:01:17Z |
| format | Article |
| id | uitm-34626 |
| institution | Universiti Teknologi MARA |
| institution_category | Local University |
| language | English |
| last_indexed | 2025-11-14T23:01:17Z |
| publishDate | 2020 |
| publisher | Universiti Teknologi MARA Shah Alam |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | uitm-346262020-09-24T04:07:40Z https://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.] srj 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 https://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.]. (2020) Scientific Research Journal <https://ir.uitm.edu.my/view/publication/Scientific_Research_Journal.html>, 17 (2). pp. 82-98. ISSN 2289-649X https://srj.uitm.edu.my/ https://doi.org/10.24191/srj.v17i2.9920 https://doi.org/10.24191/srj.v17i2.9920 |
| 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.] |
| 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_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_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_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.] |
| topic | Physical and theoretical chemistry Reactive dyes |
| url | https://ir.uitm.edu.my/id/eprint/34626/ https://ir.uitm.edu.my/id/eprint/34626/ https://ir.uitm.edu.my/id/eprint/34626/ |