Tuning the optoelectronic properties of hematite with rhodium doping for photoelectrochemical water splitting using density functional theory approach

Abstract Hematite (Fe2O3) 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 behavio...

Descripción completa

Guardado en:

Detalles Bibliográficos
Autores principales:	Abdur Rauf, Muhammad Adil, Shabeer Ahmad Mian, Gul Rahman, Ejaz Ahmed, Zia Mohy Ud Din, Wei Qun
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/13a3f01e2a7246c3ae4e23e7f319d4b2
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

id	oai:doaj.org-article:13a3f01e2a7246c3ae4e23e7f319d4b2
record_format	dspace
spelling	oai:doaj.org-article:13a3f01e2a7246c3ae4e23e7f319d4b22021-12-02T15:13:14ZTuning the optoelectronic properties of hematite with rhodium doping for photoelectrochemical water splitting using density functional theory approach10.1038/s41598-020-78824-y2045-2322https://doaj.org/article/13a3f01e2a7246c3ae4e23e7f319d4b22021-01-01T00:00:00Zhttps://doi.org/10.1038/s41598-020-78824-yhttps://doaj.org/toc/2045-2322Abstract Hematite (Fe2O3) 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.Abdur RaufMuhammad AdilShabeer Ahmad MianGul RahmanEjaz AhmedZia Mohy Ud DinWei QunNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-11 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Abdur Rauf Muhammad Adil Shabeer Ahmad Mian Gul Rahman Ejaz Ahmed Zia Mohy Ud Din Wei Qun Tuning the optoelectronic properties of hematite with rhodium doping for photoelectrochemical water splitting using density functional theory approach
description	Abstract Hematite (Fe2O3) 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	article
author	Abdur Rauf Muhammad Adil Shabeer Ahmad Mian Gul Rahman Ejaz Ahmed Zia Mohy Ud Din Wei Qun
author_facet	Abdur Rauf Muhammad Adil Shabeer Ahmad Mian Gul Rahman Ejaz Ahmed Zia Mohy Ud Din Wei Qun
author_sort	Abdur Rauf
title	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_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_sort	tuning the optoelectronic properties of hematite with rhodium doping for photoelectrochemical water splitting using density functional theory approach
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/13a3f01e2a7246c3ae4e23e7f319d4b2
work_keys_str_mv	AT abdurrauf tuningtheoptoelectronicpropertiesofhematitewithrhodiumdopingforphotoelectrochemicalwatersplittingusingdensityfunctionaltheoryapproach AT muhammadadil tuningtheoptoelectronicpropertiesofhematitewithrhodiumdopingforphotoelectrochemicalwatersplittingusingdensityfunctionaltheoryapproach AT shabeerahmadmian tuningtheoptoelectronicpropertiesofhematitewithrhodiumdopingforphotoelectrochemicalwatersplittingusingdensityfunctionaltheoryapproach AT gulrahman tuningtheoptoelectronicpropertiesofhematitewithrhodiumdopingforphotoelectrochemicalwatersplittingusingdensityfunctionaltheoryapproach AT ejazahmed tuningtheoptoelectronicpropertiesofhematitewithrhodiumdopingforphotoelectrochemicalwatersplittingusingdensityfunctionaltheoryapproach AT ziamohyuddin tuningtheoptoelectronicpropertiesofhematitewithrhodiumdopingforphotoelectrochemicalwatersplittingusingdensityfunctionaltheoryapproach AT weiqun tuningtheoptoelectronicpropertiesofhematitewithrhodiumdopingforphotoelectrochemicalwatersplittingusingdensityfunctionaltheoryapproach
_version_	1718387553861632000

Tuning the optoelectronic properties of hematite with rhodium doping for photoelectrochemical water splitting using density functional theory approach

Ejemplares similares