Electronic Structure and Transport Properties of Pb2B2O6 (B = Ir, Ru, Tc) Defect Pyrochlores.
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| Title: | Electronic Structure and Transport Properties of Pb |
|---|---|
| Authors: | Sohail, Amir1 (AUTHOR), Ul Haq, Saeed1 (AUTHOR), Mehran1 (AUTHOR), Muhammad, Raz1 (AUTHOR) raz@awkum.edu.pk, Alqorashi, Afaf Khadr2 (AUTHOR), Faizan, Muhammad3 (AUTHOR) faizanjlu2022@jlu.edu.cn |
| Source: | Journal of Electronic Materials. Feb2025, Vol. 54 Issue 2, p1293-1299. 7p. |
| Subjects: | Fermi level, Electronic structure, Thermoelectric apparatus & appliances, Valence bands, Thermoelectric materials |
| Abstract: | Defect pyrochlores are unique structures that contain built-in imperfections, exhibiting a range of beneficial properties that make them ideal for various high-tech applications. In this study, the electronic and thermoelectric properties of Pb2B2O6 (B = Ir, Ru, Tc) defect pyrochlores were calculated using the full-potential linearized augmented-plane-wave (FP-LAPW) method within the framework of density functional theory (DFT). The Perdew–Burke–Ernzerhof generalized gradient approximation (PBE-GGA) and modified Becke-Johnson mBJ potentials were employed to calculate the geometric properties and electronic structure. To assess the effect of electron localization in the d-subshell of transition metals on the electronic structure, the DFT+U approach was adopted, setting U values in the range of 1–2. The large cohesive energies confirm the thermal stability of these defect pyrochlores. The results reveal the metallic nature of Pb2B2O6 compounds, as their valence band (VB) and conduction band (CB) overlap at the Fermi level. Because of the four unpaired electrons in the 4d-states of Tc and the possible inner shell transition from the fully occupied 5s to an empty 5p-state, the total density of states (TDOS) for Pb2Tc2O6 shows prominent peaks near the Fermi level, leading to higher electrical conductivity of Pb2Tc2O6. Thermoelectric calculations indicate that Pb2Ir2O6 and Pb2Ru2O6 are n-type materials, while Pb2Tc2O6 is a p-type material, suggesting the suitability of these materials for practical applications in thermoelectric devices. [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.) | |
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| Items | – Name: Title Label: Title Group: Ti Data: Electronic Structure and Transport Properties of Pb<subscript>2</subscript>B<subscript>2</subscript>O<subscript>6</subscript> (B = Ir, Ru, Tc) Defect Pyrochlores. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Sohail%2C+Amir%22">Sohail, Amir</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Ul+Haq%2C+Saeed%22">Ul Haq, Saeed</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Mehran%22">Mehran</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Muhammad%2C+Raz%22">Muhammad, Raz</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> raz@awkum.edu.pk</i><br /><searchLink fieldCode="AR" term="%22Alqorashi%2C+Afaf+Khadr%22">Alqorashi, Afaf Khadr</searchLink><relatesTo>2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Faizan%2C+Muhammad%22">Faizan, Muhammad</searchLink><relatesTo>3</relatesTo> (AUTHOR)<i> faizanjlu2022@jlu.edu.cn</i> – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Journal+of+Electronic+Materials%22">Journal of Electronic Materials</searchLink>. Feb2025, Vol. 54 Issue 2, p1293-1299. 7p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Fermi+level%22">Fermi level</searchLink><br /><searchLink fieldCode="DE" term="%22Electronic+structure%22">Electronic structure</searchLink><br /><searchLink fieldCode="DE" term="%22Thermoelectric+apparatus+%26+appliances%22">Thermoelectric apparatus & appliances</searchLink><br /><searchLink fieldCode="DE" term="%22Valence+bands%22">Valence bands</searchLink><br /><searchLink fieldCode="DE" term="%22Thermoelectric+materials%22">Thermoelectric materials</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: Defect pyrochlores are unique structures that contain built-in imperfections, exhibiting a range of beneficial properties that make them ideal for various high-tech applications. In this study, the electronic and thermoelectric properties of Pb2B2O6 (B = Ir, Ru, Tc) defect pyrochlores were calculated using the full-potential linearized augmented-plane-wave (FP-LAPW) method within the framework of density functional theory (DFT). The Perdew–Burke–Ernzerhof generalized gradient approximation (PBE-GGA) and modified Becke-Johnson mBJ potentials were employed to calculate the geometric properties and electronic structure. To assess the effect of electron localization in the d-subshell of transition metals on the electronic structure, the DFT+U approach was adopted, setting U values in the range of 1–2. The large cohesive energies confirm the thermal stability of these defect pyrochlores. The results reveal the metallic nature of Pb2B2O6 compounds, as their valence band (VB) and conduction band (CB) overlap at the Fermi level. Because of the four unpaired electrons in the 4d-states of Tc and the possible inner shell transition from the fully occupied 5s to an empty 5p-state, the total density of states (TDOS) for Pb2Tc2O6 shows prominent peaks near the Fermi level, leading to higher electrical conductivity of Pb2Tc2O6. Thermoelectric calculations indicate that Pb2Ir2O6 and Pb2Ru2O6 are n-type materials, while Pb2Tc2O6 is a p-type material, suggesting the suitability of these materials for practical applications in thermoelectric devices. [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/s11664-024-11634-4 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 7 StartPage: 1293 Subjects: – SubjectFull: Fermi level Type: general – SubjectFull: Electronic structure Type: general – SubjectFull: Thermoelectric apparatus & appliances Type: general – SubjectFull: Valence bands Type: general – SubjectFull: Thermoelectric materials Type: general Titles: – TitleFull: Electronic Structure and Transport Properties of Pb2B2O6 (B = Ir, Ru, Tc) Defect Pyrochlores. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Sohail, Amir – PersonEntity: Name: NameFull: Ul Haq, Saeed – PersonEntity: Name: NameFull: Mehran – PersonEntity: Name: NameFull: Muhammad, Raz – PersonEntity: Name: NameFull: Alqorashi, Afaf Khadr – PersonEntity: Name: NameFull: Faizan, Muhammad IsPartOfRelationships: – BibEntity: Dates: – D: 01 M: 02 Text: Feb2025 Type: published Y: 2025 Identifiers: – Type: issn-print Value: 03615235 Numbering: – Type: volume Value: 54 – Type: issue Value: 2 Titles: – TitleFull: Journal of Electronic Materials Type: main |
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