Electronic, Elastic, Optical, and Thermodynamic Properties Study of Ytterbium Chalcogenides Using Density Functional Theory
In this study, the structural, electronic, optical, elastic, and thermodynamic properties of Ytterbium chalcogenides YbX (X = S, Se and Te) were computed within the first principles using generalized gradient approximation (GGA) as implemented in the pseudopotential plane wave approach. The equilibr...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
Hindawi Limited
2024-01-01
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| Series: | Advances in Condensed Matter Physics |
| Online Access: | http://dx.doi.org/10.1155/2024/6646885 |
| _version_ | 1797289053559717888 |
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| author | Lemessa Asefa Eressa Zeleke Deressa Gerbi |
| author_facet | Lemessa Asefa Eressa Zeleke Deressa Gerbi |
| author_sort | Lemessa Asefa Eressa |
| collection | DOAJ |
| description | In this study, the structural, electronic, optical, elastic, and thermodynamic properties of Ytterbium chalcogenides YbX (X = S, Se and Te) were computed within the first principles using generalized gradient approximation (GGA) as implemented in the pseudopotential plane wave approach. The equilibrium total energy for YbX (X = S, Se, and Te) was calculated as a function of the energy cutoff, k-point grid, and lattice parameter. An optimized lattice parameter of 5.6, 5.66, and 6.136 Å were calculated for YbS, YbSe, and YbTe, respectively. The energy band gaps of YbS, YbSe, and YbTe computed are 1.14, 1.32, and 1.48 eV, respectively. In addition, the low band gap (less than 3 eV) for ytterbium chalcogenides indicated that they may have potential applications in photovoltaic cells and laser diodes. Moreover, the negative dielectric function value for a certain frequency range indicates that these compounds are suitable for specific optical and microwave circuit applications. The result of elastic and thermodynamic property computation reveals that ytterbium chalcogenides are mechanically and thermodynamically stable, which can be useful in a variety of electronic device applications. |
| first_indexed | 2024-03-07T18:58:39Z |
| format | Article |
| id | doaj.art-9dffbfdf85ab4173aae2f8a6d6670ae7 |
| institution | Directory Open Access Journal |
| issn | 1687-8124 |
| language | English |
| last_indexed | 2024-03-07T18:58:39Z |
| publishDate | 2024-01-01 |
| publisher | Hindawi Limited |
| record_format | Article |
| series | Advances in Condensed Matter Physics |
| spelling | doaj.art-9dffbfdf85ab4173aae2f8a6d6670ae72024-03-02T00:00:01ZengHindawi LimitedAdvances in Condensed Matter Physics1687-81242024-01-01202410.1155/2024/6646885Electronic, Elastic, Optical, and Thermodynamic Properties Study of Ytterbium Chalcogenides Using Density Functional TheoryLemessa Asefa Eressa0Zeleke Deressa Gerbi1Department of PhysicsDepartment of PhysicsIn this study, the structural, electronic, optical, elastic, and thermodynamic properties of Ytterbium chalcogenides YbX (X = S, Se and Te) were computed within the first principles using generalized gradient approximation (GGA) as implemented in the pseudopotential plane wave approach. The equilibrium total energy for YbX (X = S, Se, and Te) was calculated as a function of the energy cutoff, k-point grid, and lattice parameter. An optimized lattice parameter of 5.6, 5.66, and 6.136 Å were calculated for YbS, YbSe, and YbTe, respectively. The energy band gaps of YbS, YbSe, and YbTe computed are 1.14, 1.32, and 1.48 eV, respectively. In addition, the low band gap (less than 3 eV) for ytterbium chalcogenides indicated that they may have potential applications in photovoltaic cells and laser diodes. Moreover, the negative dielectric function value for a certain frequency range indicates that these compounds are suitable for specific optical and microwave circuit applications. The result of elastic and thermodynamic property computation reveals that ytterbium chalcogenides are mechanically and thermodynamically stable, which can be useful in a variety of electronic device applications.http://dx.doi.org/10.1155/2024/6646885 |
| spellingShingle | Lemessa Asefa Eressa Zeleke Deressa Gerbi Electronic, Elastic, Optical, and Thermodynamic Properties Study of Ytterbium Chalcogenides Using Density Functional Theory Advances in Condensed Matter Physics |
| title | Electronic, Elastic, Optical, and Thermodynamic Properties Study of Ytterbium Chalcogenides Using Density Functional Theory |
| title_full | Electronic, Elastic, Optical, and Thermodynamic Properties Study of Ytterbium Chalcogenides Using Density Functional Theory |
| title_fullStr | Electronic, Elastic, Optical, and Thermodynamic Properties Study of Ytterbium Chalcogenides Using Density Functional Theory |
| title_full_unstemmed | Electronic, Elastic, Optical, and Thermodynamic Properties Study of Ytterbium Chalcogenides Using Density Functional Theory |
| title_short | Electronic, Elastic, Optical, and Thermodynamic Properties Study of Ytterbium Chalcogenides Using Density Functional Theory |
| title_sort | electronic elastic optical and thermodynamic properties study of ytterbium chalcogenides using density functional theory |
| url | http://dx.doi.org/10.1155/2024/6646885 |
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