DFT Study of SrHfO3 and SrHf0.88Ce0.11O3 Perovskites: Structural Stability, Electronic and Optical Properties, Elasto-Mechanical Behavior, and Photocatalytic Activity for Methylene Blue Degradation.
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| Title: | DFT Study of SrHfO |
|---|---|
| Authors: | Rehman, Azka1 (AUTHOR), Abid, Monis Bin2 (AUTHOR), Gul-E-Nayyab3 (AUTHOR), Esa, Fahmiruddin Bin1 (AUTHOR) fahmir@uthm.edu.my |
| Source: | Journal of Electronic Materials. Apr2025, Vol. 54 Issue 4, p2901-2912. 12p. |
| Subjects: | Wastewater treatment, Optical engineering, Photocatalysts, Light absorption, Structural stability |
| Abstract: | This study investigates the structural, electronic, optical, and elasto-mechanical properties, and photocatalytic activity of strontium hafnate (SrHfO3) and cerium (Ce)-doped strontium hafnate (SrHf0.88Ce0.11O3) perovskites using first-principles density functional theory. Our structural analysis indicates that the SrHf0.88Ce0.11O3 perovskite exhibits strong structural stability compared to SrHfO3. The band structures of both materials show semiconducting behavior with an indirect bandgap, with Ce doping reducing the bandgap from 3.718 eV to 2.371 eV, leading to improved optical absorption. This increase in absorption aids in the migration of charge carriers, thereby enhancing photocatalytic efficiency. Mechanical analysis confirms the materials are mechanically stable, though Ce doping introduces anisotropy behavior due to lowered crystal symmetry. The conduction and valence band edge potentials of SrHf0.88Ce0.11O3 (0.045 eV vs. NHE and 2.415 eV vs. NHE, respectively) suggest efficient electron–hole pair generation, making it effective for photocatalytic degradation of methylene blue. Our results highlight SrHf0.88Ce0.11O3 as a promising photocatalyst for wastewater treatment, offering improved stability, reduced bandgap, and enhanced optical properties. These findings have the potential to contribute significantly to environmental remediation through wastewater treatment. [ABSTRACT FROM AUTHOR] |
| Copyright of Journal of Electronic Materials is the property of Springer Nature and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) | |
| Database: | Engineering Source |
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| Header | DbId: egs DbLabel: Engineering Source An: 183624032 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: DFT Study of SrHfO<subscript>3</subscript> and SrHf<subscript>0.88</subscript>Ce<subscript>0.11</subscript>O<subscript>3</subscript> Perovskites: Structural Stability, Electronic and Optical Properties, Elasto-Mechanical Behavior, and Photocatalytic Activity for Methylene Blue Degradation. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Rehman%2C+Azka%22">Rehman, Azka</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Abid%2C+Monis+Bin%22">Abid, Monis Bin</searchLink><relatesTo>2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Gul-E-Nayyab%22">Gul-E-Nayyab</searchLink><relatesTo>3</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Esa%2C+Fahmiruddin+Bin%22">Esa, Fahmiruddin Bin</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> fahmir@uthm.edu.my</i> – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Journal+of+Electronic+Materials%22">Journal of Electronic Materials</searchLink>. Apr2025, Vol. 54 Issue 4, p2901-2912. 12p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Wastewater+treatment%22">Wastewater treatment</searchLink><br /><searchLink fieldCode="DE" term="%22Optical+engineering%22">Optical engineering</searchLink><br /><searchLink fieldCode="DE" term="%22Photocatalysts%22">Photocatalysts</searchLink><br /><searchLink fieldCode="DE" term="%22Light+absorption%22">Light absorption</searchLink><br /><searchLink fieldCode="DE" term="%22Structural+stability%22">Structural stability</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: This study investigates the structural, electronic, optical, and elasto-mechanical properties, and photocatalytic activity of strontium hafnate (SrHfO3) and cerium (Ce)-doped strontium hafnate (SrHf0.88Ce0.11O3) perovskites using first-principles density functional theory. Our structural analysis indicates that the SrHf0.88Ce0.11O3 perovskite exhibits strong structural stability compared to SrHfO3. The band structures of both materials show semiconducting behavior with an indirect bandgap, with Ce doping reducing the bandgap from 3.718 eV to 2.371 eV, leading to improved optical absorption. This increase in absorption aids in the migration of charge carriers, thereby enhancing photocatalytic efficiency. Mechanical analysis confirms the materials are mechanically stable, though Ce doping introduces anisotropy behavior due to lowered crystal symmetry. The conduction and valence band edge potentials of SrHf0.88Ce0.11O3 (0.045 eV vs. NHE and 2.415 eV vs. NHE, respectively) suggest efficient electron–hole pair generation, making it effective for photocatalytic degradation of methylene blue. Our results highlight SrHf0.88Ce0.11O3 as a promising photocatalyst for wastewater treatment, offering improved stability, reduced bandgap, and enhanced optical properties. These findings have the potential to contribute significantly to environmental remediation through wastewater treatment. [ABSTRACT FROM AUTHOR] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of Journal of Electronic Materials is the property of Springer Nature and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.) |
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| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1007/s11664-024-11698-2 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 12 StartPage: 2901 Subjects: – SubjectFull: Wastewater treatment Type: general – SubjectFull: Optical engineering Type: general – SubjectFull: Photocatalysts Type: general – SubjectFull: Light absorption Type: general – SubjectFull: Structural stability Type: general Titles: – TitleFull: DFT Study of SrHfO3 and SrHf0.88Ce0.11O3 Perovskites: Structural Stability, Electronic and Optical Properties, Elasto-Mechanical Behavior, and Photocatalytic Activity for Methylene Blue Degradation. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Rehman, Azka – PersonEntity: Name: NameFull: Abid, Monis Bin – PersonEntity: Name: NameFull: Gul-E-Nayyab – PersonEntity: Name: NameFull: Esa, Fahmiruddin Bin IsPartOfRelationships: – BibEntity: Dates: – D: 01 M: 04 Text: Apr2025 Type: published Y: 2025 Identifiers: – Type: issn-print Value: 03615235 Numbering: – Type: volume Value: 54 – Type: issue Value: 4 Titles: – TitleFull: Journal of Electronic Materials Type: main |
| ResultId | 1 |
