Electronic Structures of Framework‐Substituted Type‐I Tin Clathrate Semiconductors.
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| Title: | Electronic Structures of Framework‐Substituted Type‐I Tin Clathrate Semiconductors. |
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| Authors: | Xue, Dong1 (AUTHOR) dxue@lfnu.edu.cn, Deng, Yanbin2 (AUTHOR), Myles, Charles W.3 (AUTHOR), Bai, Yulong (AUTHOR) ylbai@imu.edu.cn |
| Source: | Advances in Condensed Matter Physics. 4/29/2026, Vol. 2026, p1-12. 12p. |
| Subjects: | Electronic structure, Clathrate compounds, Band gaps, Density functional theory, Bulk modulus, Semiconductors, Chemical stability |
| Abstract: | Density functional theory (DFT) calculations within the local density approximation (LDA) method were employed to investigate the electronic structure and tuning mechanisms of framework‐substituted Type‐I tin–based clathrates. The calculation reveals that Ga (or Al) preferentially occupies Wyckoff 6c crystallographic sites, whereas the remaining framework‐substituted atoms reside at 16i sites, significantly enhancing the material stability. For K8Ga8Sn38, we investigated two configurations involving a Ga–Ga‐bond‐free structure (i) and a Ga–Ga‐bond‐maximized variant (ii). Configuration (ii) is energetically disfavored because of the asymmetric bond strength distribution within the Ga‐centered tetrahedral sp3 network. The structural effects of guest and framework substitution in the Rb8Al8Sn38 clathrate were studied. K2Rb6Al8Sn38, formed by substituting K for Rb in dodecahedra, increased the bulk modulus B0 to 46.092 GPa versus 43.369 GPa for Rb8Al8Sn38, indicating enhanced cage‐guest size matching and rigidity. Concurrent Al‒Sn bond strength recovery offset volume expansion. Conversely, Ga substitution yielding Rb8Ga8Sn38 decreased B0 to 40.955 GPa, revealing poorer size matching and increased strain at larger volumes. The nonmonotonic B0 vs. volume behavior stems from dual effects, including framework bond strength and guest‐cage size matching. All the compounds are semiconductors, with intrinsic bandgaps decreasing as follows: 0.6247 eV (Rb8Ga8Sn38) > 0.6019 eV (Rb8Al8Sn38) > 0.5932 eV (K2Rb6Al8Sn38). This reduction is attributed to Al‐p orbital contributions lowering the conduction band minimum (CBM) and a sharp decrease in the K‐atom density of states (DOS) near the conduction band edge. [ABSTRACT FROM AUTHOR] |
| Copyright of Advances in Condensed Matter Physics is the property of Wiley-Blackwell 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 Structures of Framework‐Substituted Type‐I Tin Clathrate Semiconductors. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Xue%2C+Dong%22">Xue, Dong</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> dxue@lfnu.edu.cn</i><br /><searchLink fieldCode="AR" term="%22Deng%2C+Yanbin%22">Deng, Yanbin</searchLink><relatesTo>2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Myles%2C+Charles+W%2E%22">Myles, Charles W.</searchLink><relatesTo>3</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Bai%2C+Yulong%22">Bai, Yulong</searchLink> (AUTHOR)<i> ylbai@imu.edu.cn</i> – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Advances+in+Condensed+Matter+Physics%22">Advances in Condensed Matter Physics</searchLink>. 4/29/2026, Vol. 2026, p1-12. 12p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Electronic+structure%22">Electronic structure</searchLink><br /><searchLink fieldCode="DE" term="%22Clathrate+compounds%22">Clathrate compounds</searchLink><br /><searchLink fieldCode="DE" term="%22Band+gaps%22">Band gaps</searchLink><br /><searchLink fieldCode="DE" term="%22Density+functional+theory%22">Density functional theory</searchLink><br /><searchLink fieldCode="DE" term="%22Bulk+modulus%22">Bulk modulus</searchLink><br /><searchLink fieldCode="DE" term="%22Semiconductors%22">Semiconductors</searchLink><br /><searchLink fieldCode="DE" term="%22Chemical+stability%22">Chemical stability</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: Density functional theory (DFT) calculations within the local density approximation (LDA) method were employed to investigate the electronic structure and tuning mechanisms of framework‐substituted Type‐I tin–based clathrates. The calculation reveals that Ga (or Al) preferentially occupies Wyckoff 6c crystallographic sites, whereas the remaining framework‐substituted atoms reside at 16i sites, significantly enhancing the material stability. For K8Ga8Sn38, we investigated two configurations involving a Ga–Ga‐bond‐free structure (i) and a Ga–Ga‐bond‐maximized variant (ii). Configuration (ii) is energetically disfavored because of the asymmetric bond strength distribution within the Ga‐centered tetrahedral sp3 network. The structural effects of guest and framework substitution in the Rb8Al8Sn38 clathrate were studied. K2Rb6Al8Sn38, formed by substituting K for Rb in dodecahedra, increased the bulk modulus B0 to 46.092 GPa versus 43.369 GPa for Rb8Al8Sn38, indicating enhanced cage‐guest size matching and rigidity. Concurrent Al‒Sn bond strength recovery offset volume expansion. Conversely, Ga substitution yielding Rb8Ga8Sn38 decreased B0 to 40.955 GPa, revealing poorer size matching and increased strain at larger volumes. The nonmonotonic B0 vs. volume behavior stems from dual effects, including framework bond strength and guest‐cage size matching. All the compounds are semiconductors, with intrinsic bandgaps decreasing as follows: 0.6247 eV (Rb8Ga8Sn38) > 0.6019 eV (Rb8Al8Sn38) > 0.5932 eV (K2Rb6Al8Sn38). This reduction is attributed to Al‐p orbital contributions lowering the conduction band minimum (CBM) and a sharp decrease in the K‐atom density of states (DOS) near the conduction band edge. [ABSTRACT FROM AUTHOR] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of Advances in Condensed Matter Physics is the property of Wiley-Blackwell 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: 10.1155/acmp/2703423 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 12 StartPage: 1 Subjects: – SubjectFull: Electronic structure Type: general – SubjectFull: Clathrate compounds Type: general – SubjectFull: Band gaps Type: general – SubjectFull: Density functional theory Type: general – SubjectFull: Bulk modulus Type: general – SubjectFull: Semiconductors Type: general – SubjectFull: Chemical stability Type: general Titles: – TitleFull: Electronic Structures of Framework‐Substituted Type‐I Tin Clathrate Semiconductors. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Xue, Dong – PersonEntity: Name: NameFull: Deng, Yanbin – PersonEntity: Name: NameFull: Myles, Charles W. – PersonEntity: Name: NameFull: Bai, Yulong IsPartOfRelationships: – BibEntity: Dates: – D: 29 M: 04 Text: 4/29/2026 Type: published Y: 2026 Identifiers: – Type: issn-print Value: 16878108 Numbering: – Type: volume Value: 2026 Titles: – TitleFull: Advances in Condensed Matter Physics Type: main |
| ResultId | 1 |
