Structural, Electronic, Mechanical and Optical Properties of RhZrZ (Z = As, Sb) Half-Heusler Compounds: First-Principles Calculations
In this study, density functional theory (DFT) as it is implemented in the Quantum Espresso simulation package was employed to investigate the structural, electronic, mechanical and optical properties of RhZrZ (Z = As, Sb) half-Heusler compounds. Results reveal that both the two compounds are most s...
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| Format: | Article |
| Language: | English |
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Wiley
2024-01-01
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| Series: | Advances in Condensed Matter Physics |
| Online Access: | http://dx.doi.org/10.1155/2024/5772579 |
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| author | Adem Beriso Bejo Megersa Wodajo Shura Mesfin Asfaw Afrassa Kumneger Tadele Fekadu Tolessa Marem Kunsa Haho Habura |
| author_facet | Adem Beriso Bejo Megersa Wodajo Shura Mesfin Asfaw Afrassa Kumneger Tadele Fekadu Tolessa Marem Kunsa Haho Habura |
| author_sort | Adem Beriso Bejo |
| collection | DOAJ |
| description | In this study, density functional theory (DFT) as it is implemented in the Quantum Espresso simulation package was employed to investigate the structural, electronic, mechanical and optical properties of RhZrZ (Z = As, Sb) half-Heusler compounds. Results reveal that both the two compounds are most stable in α phase. Analysis of mechanical properties shows that the compounds are ductile in nature and mechanically stable. Calculations of band structure and density of states indicated that they are semiconductors with RhZrAs direct and RhZrSb indirect band gap. Furthermore, the investigation of the optical properties reveals that there is a high absorption coefficient and low electron energy loss in visible and some ultraviolet energy spectrum indicating that these compounds are potential candidates for optoelectronic applications. |
| format | Article |
| id | doaj-art-15a04b8577f94cabad797f11beaab8ab |
| institution | Kabale University |
| issn | 1687-8124 |
| language | English |
| publishDate | 2024-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Advances in Condensed Matter Physics |
| spelling | doaj-art-15a04b8577f94cabad797f11beaab8ab2025-02-03T07:23:36ZengWileyAdvances in Condensed Matter Physics1687-81242024-01-01202410.1155/2024/5772579Structural, Electronic, Mechanical and Optical Properties of RhZrZ (Z = As, Sb) Half-Heusler Compounds: First-Principles CalculationsAdem Beriso Bejo0Megersa Wodajo Shura1Mesfin Asfaw Afrassa2Kumneger Tadele3Fekadu Tolessa Marem4Kunsa Haho Habura5Department of Applied PhysicsDepartment of Applied PhysicsDepartment of Applied PhysicsDepartment of Applied PhysicsDepartment of Applied PhysicsDepartment of PhysicsIn this study, density functional theory (DFT) as it is implemented in the Quantum Espresso simulation package was employed to investigate the structural, electronic, mechanical and optical properties of RhZrZ (Z = As, Sb) half-Heusler compounds. Results reveal that both the two compounds are most stable in α phase. Analysis of mechanical properties shows that the compounds are ductile in nature and mechanically stable. Calculations of band structure and density of states indicated that they are semiconductors with RhZrAs direct and RhZrSb indirect band gap. Furthermore, the investigation of the optical properties reveals that there is a high absorption coefficient and low electron energy loss in visible and some ultraviolet energy spectrum indicating that these compounds are potential candidates for optoelectronic applications.http://dx.doi.org/10.1155/2024/5772579 |
| spellingShingle | Adem Beriso Bejo Megersa Wodajo Shura Mesfin Asfaw Afrassa Kumneger Tadele Fekadu Tolessa Marem Kunsa Haho Habura Structural, Electronic, Mechanical and Optical Properties of RhZrZ (Z = As, Sb) Half-Heusler Compounds: First-Principles Calculations Advances in Condensed Matter Physics |
| title | Structural, Electronic, Mechanical and Optical Properties of RhZrZ (Z = As, Sb) Half-Heusler Compounds: First-Principles Calculations |
| title_full | Structural, Electronic, Mechanical and Optical Properties of RhZrZ (Z = As, Sb) Half-Heusler Compounds: First-Principles Calculations |
| title_fullStr | Structural, Electronic, Mechanical and Optical Properties of RhZrZ (Z = As, Sb) Half-Heusler Compounds: First-Principles Calculations |
| title_full_unstemmed | Structural, Electronic, Mechanical and Optical Properties of RhZrZ (Z = As, Sb) Half-Heusler Compounds: First-Principles Calculations |
| title_short | Structural, Electronic, Mechanical and Optical Properties of RhZrZ (Z = As, Sb) Half-Heusler Compounds: First-Principles Calculations |
| title_sort | structural electronic mechanical and optical properties of rhzrz z as sb half heusler compounds first principles calculations |
| url | http://dx.doi.org/10.1155/2024/5772579 |
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