Mono- and co-doped NaTaO3 for visible light photocatalysis

Electronic structures of doped NaTaO3 compounds are of significant interest to visible light photocatalysis. This work involves the study of the band gap, band edge potentials, and thermodynamic stability of certain mono-doped and co-doped NaTaO3 systems, using DFT-PBE as well as hybrid (PBE0) funct...

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Main Authors: Kanhere, Pushkar, Shenai, Prathamesh, Chakraborty, Sudip, Ahuja, Rajeev, Zheng, Jianwei, Chen, Zhong
Other Authors: School of Materials Science & Engineering
Format: Article
Language:English
Published: 2014
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Online Access:https://hdl.handle.net/10356/103031
http://hdl.handle.net/10220/24416
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Institution: Nanyang Technological University
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spelling sg-ntu-dr.10356-1030312021-01-10T11:20:49Z Mono- and co-doped NaTaO3 for visible light photocatalysis Kanhere, Pushkar Shenai, Prathamesh Chakraborty, Sudip Ahuja, Rajeev Zheng, Jianwei Chen, Zhong School of Materials Science & Engineering Energy Research Institute @ NTU (ERI@N) DRNTU::Science::Chemistry::Physical chemistry::Catalysis Electronic structures of doped NaTaO3 compounds are of significant interest to visible light photocatalysis. This work involves the study of the band gap, band edge potentials, and thermodynamic stability of certain mono-doped and co-doped NaTaO3 systems, using DFT-PBE as well as hybrid (PBE0) functional calculations. Doping of certain non-magnetic cations (Ti, V, Cu, Zn, W, In, Sn, Sb, Ce, and La), certain anions (N, C, and I), and certain co-dopant pairs (W–Ti, W–Ce, N–I, N–W, La–C, Pb–I, and Cu–Sn) is investigated. Our calculations suggest that substitutional doping of Cu at the Ta site, Cu at the Na site, and C at the O site narrows the band gap of NaTaO3 to 2.3, 2.8, and 2.1 eV, respectively, inducing visible light absorption. Additionally, passivated co-doping of Pb–I and N–W narrows the band gap of NaTaO3 to the visible region, while maintaining the band potentials at favorable positions. Hybrid density of states (DOS) accurately describe the effective band potentials and the location of mid-gap states, which shed light on the possible mechanism of photoexcitation in relation to the photocatalysis reactions. Furthermore, the thermodynamic stability of the doped systems and defect pair binding energies of co-doped systems are discussed in detail. The present results provide useful insights into designing new photocatalysts based on NaTaO3. Published version 2014-12-10T04:17:55Z 2019-12-06T21:04:13Z 2014-12-10T04:17:55Z 2019-12-06T21:04:13Z 2014 2014 Journal Article Kanhere, P., Shenai, P., Chakraborty, S., Ahuja, R., Zheng, J., & Chen, Z. (2014). Mono- and co-doped NaTaO3 for visible light photocatalysis. Physical chemistry chemical physics., 16(30), 16085-16094. 1463-9076 https://hdl.handle.net/10356/103031 http://hdl.handle.net/10220/24416 10.1039/C4CP01000K en Physical chemistry chemical physics This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence. application/pdf
institution Nanyang Technological University
building NTU Library
continent Asia
country Singapore
Singapore
content_provider NTU Library
collection DR-NTU
language English
topic DRNTU::Science::Chemistry::Physical chemistry::Catalysis
spellingShingle DRNTU::Science::Chemistry::Physical chemistry::Catalysis
Kanhere, Pushkar
Shenai, Prathamesh
Chakraborty, Sudip
Ahuja, Rajeev
Zheng, Jianwei
Chen, Zhong
Mono- and co-doped NaTaO3 for visible light photocatalysis
description Electronic structures of doped NaTaO3 compounds are of significant interest to visible light photocatalysis. This work involves the study of the band gap, band edge potentials, and thermodynamic stability of certain mono-doped and co-doped NaTaO3 systems, using DFT-PBE as well as hybrid (PBE0) functional calculations. Doping of certain non-magnetic cations (Ti, V, Cu, Zn, W, In, Sn, Sb, Ce, and La), certain anions (N, C, and I), and certain co-dopant pairs (W–Ti, W–Ce, N–I, N–W, La–C, Pb–I, and Cu–Sn) is investigated. Our calculations suggest that substitutional doping of Cu at the Ta site, Cu at the Na site, and C at the O site narrows the band gap of NaTaO3 to 2.3, 2.8, and 2.1 eV, respectively, inducing visible light absorption. Additionally, passivated co-doping of Pb–I and N–W narrows the band gap of NaTaO3 to the visible region, while maintaining the band potentials at favorable positions. Hybrid density of states (DOS) accurately describe the effective band potentials and the location of mid-gap states, which shed light on the possible mechanism of photoexcitation in relation to the photocatalysis reactions. Furthermore, the thermodynamic stability of the doped systems and defect pair binding energies of co-doped systems are discussed in detail. The present results provide useful insights into designing new photocatalysts based on NaTaO3.
author2 School of Materials Science & Engineering
author_facet School of Materials Science & Engineering
Kanhere, Pushkar
Shenai, Prathamesh
Chakraborty, Sudip
Ahuja, Rajeev
Zheng, Jianwei
Chen, Zhong
format Article
author Kanhere, Pushkar
Shenai, Prathamesh
Chakraborty, Sudip
Ahuja, Rajeev
Zheng, Jianwei
Chen, Zhong
author_sort Kanhere, Pushkar
title Mono- and co-doped NaTaO3 for visible light photocatalysis
title_short Mono- and co-doped NaTaO3 for visible light photocatalysis
title_full Mono- and co-doped NaTaO3 for visible light photocatalysis
title_fullStr Mono- and co-doped NaTaO3 for visible light photocatalysis
title_full_unstemmed Mono- and co-doped NaTaO3 for visible light photocatalysis
title_sort mono- and co-doped natao3 for visible light photocatalysis
publishDate 2014
url https://hdl.handle.net/10356/103031
http://hdl.handle.net/10220/24416
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