Unveiling the structural, electronic, and optical effects of carbon-doping on multi-layer anatase TiO2 (101) and the impact on photocatalysis
Carbon-doped (C-doped) TiO2 has demonstrated effective photocatalytic activity in the visible-light region. Here, we make use of density functional theory (DFT) methods to understand the photocatalytic activity of C-doped anatase-TiO2 (1 0 1) surfaces as a function of layer thickness. The formation...
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my.utm.1009882023-05-23T10:27:19Z http://eprints.utm.my/id/eprint/100988/ Unveiling the structural, electronic, and optical effects of carbon-doping on multi-layer anatase TiO2 (101) and the impact on photocatalysis Mohd. Nor, Nur Umisyuhada Mazalan, Elham Chad, Risko Mark, Crocker Saidina Amin, Nor Aishah TP Chemical technology Carbon-doped (C-doped) TiO2 has demonstrated effective photocatalytic activity in the visible-light region. Here, we make use of density functional theory (DFT) methods to understand the photocatalytic activity of C-doped anatase-TiO2 (1 0 1) surfaces as a function of layer thickness. The formation energy results show that C-doped O sites (CO) are more stable in the bulk than in the subsurface or on the surface, while C-doped Ti sites (CTi) are more stable on the surface than in the bulk or subsurface. CO defects introduce impurity states in the band gap, do not affect the band gap energy, and induce an electron trap close to the conduction band edge and enhances light absorption in the visible and IR spectrum. CTi defects induce structural distortions caused by a C–O covalent bond with no impurity states formed in the band gap although there is a reduction in the band gap energy, which leads to a red-shifted absorption. These results shed insight on how carbon doping influences the electronic and optical properties of anatase that can be implemented in the design of semiconductor materials with high photocatalytic activity. Elsevier B.V. 2022 Article PeerReviewed application/pdf en http://eprints.utm.my/id/eprint/100988/1/NorAishahSaidina2022_UnveilingtheStructuralElectronicandOpticalEffects.pdf Mohd. Nor, Nur Umisyuhada and Mazalan, Elham and Chad, Risko and Mark, Crocker and Saidina Amin, Nor Aishah (2022) Unveiling the structural, electronic, and optical effects of carbon-doping on multi-layer anatase TiO2 (101) and the impact on photocatalysis. Applied Surface Science, 586 (NA). pp. 1-13. ISSN 0169-4332 http://dx.doi.org/10.1016/j.apsusc.2022.152641 DOI : 10.1016/j.apsusc.2022.152641 |
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TP Chemical technology Mohd. Nor, Nur Umisyuhada Mazalan, Elham Chad, Risko Mark, Crocker Saidina Amin, Nor Aishah Unveiling the structural, electronic, and optical effects of carbon-doping on multi-layer anatase TiO2 (101) and the impact on photocatalysis |
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Carbon-doped (C-doped) TiO2 has demonstrated effective photocatalytic activity in the visible-light region. Here, we make use of density functional theory (DFT) methods to understand the photocatalytic activity of C-doped anatase-TiO2 (1 0 1) surfaces as a function of layer thickness. The formation energy results show that C-doped O sites (CO) are more stable in the bulk than in the subsurface or on the surface, while C-doped Ti sites (CTi) are more stable on the surface than in the bulk or subsurface. CO defects introduce impurity states in the band gap, do not affect the band gap energy, and induce an electron trap close to the conduction band edge and enhances light absorption in the visible and IR spectrum. CTi defects induce structural distortions caused by a C–O covalent bond with no impurity states formed in the band gap although there is a reduction in the band gap energy, which leads to a red-shifted absorption. These results shed insight on how carbon doping influences the electronic and optical properties of anatase that can be implemented in the design of semiconductor materials with high photocatalytic activity. |
format |
Article |
author |
Mohd. Nor, Nur Umisyuhada Mazalan, Elham Chad, Risko Mark, Crocker Saidina Amin, Nor Aishah |
author_facet |
Mohd. Nor, Nur Umisyuhada Mazalan, Elham Chad, Risko Mark, Crocker Saidina Amin, Nor Aishah |
author_sort |
Mohd. Nor, Nur Umisyuhada |
title |
Unveiling the structural, electronic, and optical effects of carbon-doping on multi-layer anatase TiO2 (101) and the impact on photocatalysis |
title_short |
Unveiling the structural, electronic, and optical effects of carbon-doping on multi-layer anatase TiO2 (101) and the impact on photocatalysis |
title_full |
Unveiling the structural, electronic, and optical effects of carbon-doping on multi-layer anatase TiO2 (101) and the impact on photocatalysis |
title_fullStr |
Unveiling the structural, electronic, and optical effects of carbon-doping on multi-layer anatase TiO2 (101) and the impact on photocatalysis |
title_full_unstemmed |
Unveiling the structural, electronic, and optical effects of carbon-doping on multi-layer anatase TiO2 (101) and the impact on photocatalysis |
title_sort |
unveiling the structural, electronic, and optical effects of carbon-doping on multi-layer anatase tio2 (101) and the impact on photocatalysis |
publisher |
Elsevier B.V. |
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2022 |
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http://eprints.utm.my/id/eprint/100988/1/NorAishahSaidina2022_UnveilingtheStructuralElectronicandOpticalEffects.pdf http://eprints.utm.my/id/eprint/100988/ http://dx.doi.org/10.1016/j.apsusc.2022.152641 |
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1768006593637515264 |
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