Density functional calculations of Pb1−x Ca x S y Se1−y alloys lattice matched to different substrates
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| Title: | Density functional calculations of Pb |
|---|---|
| Authors: | Labidi, M.1, Ghemid, S.1, Meradji, H.1, Labidi, S.1, El Haj Hassan, F.2 hassan.f@ul.edu.lb |
| Source: | Journal of Physics & Chemistry of Solids. Apr2012, Vol. 73 Issue 4, p608-613. 6p. |
| Subjects: | Chromium-cobalt-nickel-molybdenum alloys, Substrates (Materials science), Electronic structure, Band gaps, Electric properties of materials, Lattice dynamics, Density functionals |
| Abstract: | Abstract: Density functional calculations are performed to study the structural and electronic properties of technologically important Pb1−x Ca x S y Se1−y quaternary alloys. The calculations are based on the total-energy calculations within the full-potential augmented plane-wave (FP-LAPW) method. For exchange-correlation energy and corresponding potential, the generalized gradient approximation (GGA) by Perdew–Burke–Ernzerhof (PBE) and Engel–Vosko (EVGGA) have been used. We investigated the effect of composition on lattice constant, bulk modulus and band gap for pseudobinary as well as for quaternary alloys, which showed non-linear dependence on the composition x and y. The presented contour maps of energy band gap and lattice constants versus concentrations could be useful for designing new structures with the desired optical properties. In addition, the energy band gap and natural band offset of simple cubic Pb1−x Ca x S y Se1−y quaternary alloys lattice matched to PbS and SrS substrates are investigated. The obtained results show that the quaternary alloys of interest could be appropriate materials for designing heterostructures with desired optical and interfacial properties. [Copyright &y& Elsevier] |
| Copyright of Journal of Physics & Chemistry of Solids is the property of Pergamon Press - An Imprint of Elsevier Science 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 |
| FullText | Text: Availability: 0 |
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| Header | DbId: egs DbLabel: Engineering Source An: 71336881 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: Density functional calculations of Pb<subscript>1−x </subscript>Ca<subscript> x </subscript>S<subscript> y </subscript>Se<subscript>1−y </subscript> alloys lattice matched to different substrates – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Labidi%2C+M%2E%22">Labidi, M.</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Ghemid%2C+S%2E%22">Ghemid, S.</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Meradji%2C+H%2E%22">Meradji, H.</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Labidi%2C+S%2E%22">Labidi, S.</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22El+Haj+Hassan%2C+F%2E%22">El Haj Hassan, F.</searchLink><relatesTo>2</relatesTo><i> hassan.f@ul.edu.lb</i> – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Journal+of+Physics+%26+Chemistry+of+Solids%22">Journal of Physics & Chemistry of Solids</searchLink>. Apr2012, Vol. 73 Issue 4, p608-613. 6p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Chromium-cobalt-nickel-molybdenum+alloys%22">Chromium-cobalt-nickel-molybdenum alloys</searchLink><br /><searchLink fieldCode="DE" term="%22Substrates+%28Materials+science%29%22">Substrates (Materials science)</searchLink><br /><searchLink fieldCode="DE" term="%22Electronic+structure%22">Electronic structure</searchLink><br /><searchLink fieldCode="DE" term="%22Band+gaps%22">Band gaps</searchLink><br /><searchLink fieldCode="DE" term="%22Electric+properties+of+materials%22">Electric properties of materials</searchLink><br /><searchLink fieldCode="DE" term="%22Lattice+dynamics%22">Lattice dynamics</searchLink><br /><searchLink fieldCode="DE" term="%22Density+functionals%22">Density functionals</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: Abstract: Density functional calculations are performed to study the structural and electronic properties of technologically important Pb1−x Ca x S y Se1−y quaternary alloys. The calculations are based on the total-energy calculations within the full-potential augmented plane-wave (FP-LAPW) method. For exchange-correlation energy and corresponding potential, the generalized gradient approximation (GGA) by Perdew–Burke–Ernzerhof (PBE) and Engel–Vosko (EVGGA) have been used. We investigated the effect of composition on lattice constant, bulk modulus and band gap for pseudobinary as well as for quaternary alloys, which showed non-linear dependence on the composition x and y. The presented contour maps of energy band gap and lattice constants versus concentrations could be useful for designing new structures with the desired optical properties. In addition, the energy band gap and natural band offset of simple cubic Pb1−x Ca x S y Se1−y quaternary alloys lattice matched to PbS and SrS substrates are investigated. The obtained results show that the quaternary alloys of interest could be appropriate materials for designing heterostructures with desired optical and interfacial properties. [Copyright &y& Elsevier] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of Journal of Physics & Chemistry of Solids is the property of Pergamon Press - An Imprint of Elsevier Science 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: 10.1016/j.jpcs.2011.12.015 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 6 StartPage: 608 Subjects: – SubjectFull: Chromium-cobalt-nickel-molybdenum alloys Type: general – SubjectFull: Substrates (Materials science) Type: general – SubjectFull: Electronic structure Type: general – SubjectFull: Band gaps Type: general – SubjectFull: Electric properties of materials Type: general – SubjectFull: Lattice dynamics Type: general – SubjectFull: Density functionals Type: general Titles: – TitleFull: Density functional calculations of Pb1−x Ca x S y Se1−y alloys lattice matched to different substrates Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Labidi, M. – PersonEntity: Name: NameFull: Ghemid, S. – PersonEntity: Name: NameFull: Meradji, H. – PersonEntity: Name: NameFull: Labidi, S. – PersonEntity: Name: NameFull: El Haj Hassan, F. IsPartOfRelationships: – BibEntity: Dates: – D: 01 M: 04 Text: Apr2012 Type: published Y: 2012 Identifiers: – Type: issn-print Value: 00223697 Numbering: – Type: volume Value: 73 – Type: issue Value: 4 Titles: – TitleFull: Journal of Physics & Chemistry of Solids Type: main |
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