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Tuning the optoelectronic properties of hematite with rhodium doping for photoelectrochemical water splitting using density functional theory approach
Hematite (Fe(2)O(3)) is one of the best candidates for photoelectrochemical water splitting due to its abundance and suitable bandgap. However, its efficiency is mostly impeded due to the intrinsically low conductivity and poor light absorption. In this study, we targeted this intrinsic behavior to...
Autores principales: | , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Nature Publishing Group UK
2021
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7794378/ https://www.ncbi.nlm.nih.gov/pubmed/33420147 http://dx.doi.org/10.1038/s41598-020-78824-y |
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author | Rauf, Abdur Adil, Muhammad Mian, Shabeer Ahmad Rahman, Gul Ahmed, Ejaz Mohy Ud Din, Zia Qun, Wei |
author_facet | Rauf, Abdur Adil, Muhammad Mian, Shabeer Ahmad Rahman, Gul Ahmed, Ejaz Mohy Ud Din, Zia Qun, Wei |
author_sort | Rauf, Abdur |
collection | PubMed |
description | Hematite (Fe(2)O(3)) is one of the best candidates for photoelectrochemical water splitting due to its abundance and suitable bandgap. However, its efficiency is mostly impeded due to the intrinsically low conductivity and poor light absorption. In this study, we targeted this intrinsic behavior to investigate the thermodynamic stability, photoconductivity and optical properties of rhodium doped hematite using density functional theory. The calculated formation energy of pristine and rhodium doped hematite was − 4.47 eV and − 5.34 eV respectively, suggesting that the doped material is thermodynamically more stable. The DFT results established that the bandgap of doped hematite narrowed down to the lower edge (1.61 eV) in the visible region which enhanced the optical absorption and photoconductivity of the material. Moreover, doped hematite has the ability to absorb a broad spectrum (250–800) nm. The enhanced optical absorption boosted the photocurrent and incident photon to current efficiency. The calculated results also showed that the incorporation of rhodium in hematite induced a redshift in optical properties. |
format | Online Article Text |
id | pubmed-7794378 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2021 |
publisher | Nature Publishing Group UK |
record_format | MEDLINE/PubMed |
spelling | pubmed-77943782021-01-11 Tuning the optoelectronic properties of hematite with rhodium doping for photoelectrochemical water splitting using density functional theory approach Rauf, Abdur Adil, Muhammad Mian, Shabeer Ahmad Rahman, Gul Ahmed, Ejaz Mohy Ud Din, Zia Qun, Wei Sci Rep Article Hematite (Fe(2)O(3)) is one of the best candidates for photoelectrochemical water splitting due to its abundance and suitable bandgap. However, its efficiency is mostly impeded due to the intrinsically low conductivity and poor light absorption. In this study, we targeted this intrinsic behavior to investigate the thermodynamic stability, photoconductivity and optical properties of rhodium doped hematite using density functional theory. The calculated formation energy of pristine and rhodium doped hematite was − 4.47 eV and − 5.34 eV respectively, suggesting that the doped material is thermodynamically more stable. The DFT results established that the bandgap of doped hematite narrowed down to the lower edge (1.61 eV) in the visible region which enhanced the optical absorption and photoconductivity of the material. Moreover, doped hematite has the ability to absorb a broad spectrum (250–800) nm. The enhanced optical absorption boosted the photocurrent and incident photon to current efficiency. The calculated results also showed that the incorporation of rhodium in hematite induced a redshift in optical properties. Nature Publishing Group UK 2021-01-08 /pmc/articles/PMC7794378/ /pubmed/33420147 http://dx.doi.org/10.1038/s41598-020-78824-y Text en © The Author(s) 2021 Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/. |
spellingShingle | Article Rauf, Abdur Adil, Muhammad Mian, Shabeer Ahmad Rahman, Gul Ahmed, Ejaz Mohy Ud Din, Zia Qun, Wei Tuning the optoelectronic properties of hematite with rhodium doping for photoelectrochemical water splitting using density functional theory approach |
title | Tuning the optoelectronic properties of hematite with rhodium doping for photoelectrochemical water splitting using density functional theory approach |
title_full | Tuning the optoelectronic properties of hematite with rhodium doping for photoelectrochemical water splitting using density functional theory approach |
title_fullStr | Tuning the optoelectronic properties of hematite with rhodium doping for photoelectrochemical water splitting using density functional theory approach |
title_full_unstemmed | Tuning the optoelectronic properties of hematite with rhodium doping for photoelectrochemical water splitting using density functional theory approach |
title_short | Tuning the optoelectronic properties of hematite with rhodium doping for photoelectrochemical water splitting using density functional theory approach |
title_sort | tuning the optoelectronic properties of hematite with rhodium doping for photoelectrochemical water splitting using density functional theory approach |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7794378/ https://www.ncbi.nlm.nih.gov/pubmed/33420147 http://dx.doi.org/10.1038/s41598-020-78824-y |
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