Density functional theory study on the electronic properties of doped-cobalt oxide (CoO)
Cobalt oxide (CoO) has been widely studied for photocatalyst of water splitting and displaying a high-efficiency material. This paper reports a Density Functional Theory (DFT) study on the electronic properties of rock-salt CoO and analyzes effects of cations (Ni and Fe) and anions (N and F) dopan...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Penerbit Universiti Kebangsaan Malaysia
2020
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| Online Access: | http://journalarticle.ukm.my/14843/ http://journalarticle.ukm.my/14843/1/08.pdf |
| _version_ | 1848813657196068864 |
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| author | Siti Nurul Falaein Moridon, Khuzaimah Arifin, Amilia Linggawati, Lorna Jeffery Minggu, Mohammad Kassim, |
| author_facet | Siti Nurul Falaein Moridon, Khuzaimah Arifin, Amilia Linggawati, Lorna Jeffery Minggu, Mohammad Kassim, |
| author_sort | Siti Nurul Falaein Moridon, |
| building | UKM Institutional Repository |
| collection | Online Access |
| description | Cobalt oxide (CoO) has been widely studied for photocatalyst of water splitting and displaying a high-efficiency material.
This paper reports a Density Functional Theory (DFT) study on the electronic properties of rock-salt CoO and analyzes
effects of cations (Ni and Fe) and anions (N and F) dopants on the electronic properties. For this purpose, CASTEP software
used for first principles plane-wave pseudo-potential calculations at different functional, i.e: GGA-PW91 and LDA. The
electronic calculations of the CoO optimized structure showed a metallic structure if without considering spin-orbital
interactions. After considering the spin-orbital interaction calculation, the CoO band structure possessed indirect and
direct band gaps. The direct bandgap by GGA-PW91 calculation is 2.10 eV, it was agreed to the experimentally reported
value of approximately 1.9-2.6 eV. Meanwhile, Ni, Fe, and F-doped CoO, demonstrating decreased CoO direct band
gaps to 1.70 eV, 1.80 eV, and 1.73 eV, respectively. While N-doped CoO increased the CoO direct bandgap to 3.05 eV.
All dopants shifted the conduction and valence bands position, where Ni-doped CoO band edges keep straddle to the
redox potential of water splitting. Among other elements in this study, Ni is a more desirable dopant of CoO to enhance
photoelectrochemical hydrogen production. |
| first_indexed | 2025-11-15T00:21:40Z |
| format | Article |
| id | oai:generic.eprints.org:14843 |
| institution | Universiti Kebangasaan Malaysia |
| institution_category | Local University |
| language | English |
| last_indexed | 2025-11-15T00:21:40Z |
| publishDate | 2020 |
| publisher | Penerbit Universiti Kebangsaan Malaysia |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | oai:generic.eprints.org:148432020-07-10T08:26:26Z http://journalarticle.ukm.my/14843/ Density functional theory study on the electronic properties of doped-cobalt oxide (CoO) Siti Nurul Falaein Moridon, Khuzaimah Arifin, Amilia Linggawati, Lorna Jeffery Minggu, Mohammad Kassim, Cobalt oxide (CoO) has been widely studied for photocatalyst of water splitting and displaying a high-efficiency material. This paper reports a Density Functional Theory (DFT) study on the electronic properties of rock-salt CoO and analyzes effects of cations (Ni and Fe) and anions (N and F) dopants on the electronic properties. For this purpose, CASTEP software used for first principles plane-wave pseudo-potential calculations at different functional, i.e: GGA-PW91 and LDA. The electronic calculations of the CoO optimized structure showed a metallic structure if without considering spin-orbital interactions. After considering the spin-orbital interaction calculation, the CoO band structure possessed indirect and direct band gaps. The direct bandgap by GGA-PW91 calculation is 2.10 eV, it was agreed to the experimentally reported value of approximately 1.9-2.6 eV. Meanwhile, Ni, Fe, and F-doped CoO, demonstrating decreased CoO direct band gaps to 1.70 eV, 1.80 eV, and 1.73 eV, respectively. While N-doped CoO increased the CoO direct bandgap to 3.05 eV. All dopants shifted the conduction and valence bands position, where Ni-doped CoO band edges keep straddle to the redox potential of water splitting. Among other elements in this study, Ni is a more desirable dopant of CoO to enhance photoelectrochemical hydrogen production. Penerbit Universiti Kebangsaan Malaysia 2020-02 Article PeerReviewed application/pdf en http://journalarticle.ukm.my/14843/1/08.pdf Siti Nurul Falaein Moridon, and Khuzaimah Arifin, and Amilia Linggawati, and Lorna Jeffery Minggu, and Mohammad Kassim, (2020) Density functional theory study on the electronic properties of doped-cobalt oxide (CoO). Jurnal Kejuruteraan, 32 (1). pp. 61-66. ISSN 0128-0198 http://www.ukm.my/jkukm/volume-321-2020/ |
| spellingShingle | Siti Nurul Falaein Moridon, Khuzaimah Arifin, Amilia Linggawati, Lorna Jeffery Minggu, Mohammad Kassim, Density functional theory study on the electronic properties of doped-cobalt oxide (CoO) |
| title | Density functional theory study on the electronic properties of doped-cobalt oxide (CoO) |
| title_full | Density functional theory study on the electronic properties of doped-cobalt oxide (CoO) |
| title_fullStr | Density functional theory study on the electronic properties of doped-cobalt oxide (CoO) |
| title_full_unstemmed | Density functional theory study on the electronic properties of doped-cobalt oxide (CoO) |
| title_short | Density functional theory study on the electronic properties of doped-cobalt oxide (CoO) |
| title_sort | density functional theory study on the electronic properties of doped-cobalt oxide (coo) |
| url | http://journalarticle.ukm.my/14843/ http://journalarticle.ukm.my/14843/ http://journalarticle.ukm.my/14843/1/08.pdf |