First-principles calculations of the structural and electronics properties of YInN alloy
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| Natura: | Artículo científico |
| Lingua: | en |
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Universidad Nacional de Colombia
2021
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| _version_ | 1876484502565421056 |
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| author | G. Patricia Abdel Rahim-Garzón |
| author_facet | G. Patricia Abdel Rahim-Garzón |
| contents | First-principles calculations of the structural and electronics properties of YInN alloy G. Patricia Abdel Rahim-Garzón Jairo Arbey Rodríguez-Martínez María Guadalupe Moreno-Armenta Miguel José Espitia-Rico Ingeniería xN DFT YxIn1 supercell energy gap We study the structural and electronic properties of YxIn1-xN in the concentrations x = 0, ¼, ½, –, and 1 in the B1, B2, B3, and B4 structures. The calculations show that for Y0.75In0.25N, the B1 structure is the most energetically favorable. It was determined that between 0<x<~0.12 in the (1×1×2) supercell, the most energetically stable structure is the B3 phase. Additionally, between ~0.12<x<~0.6 concentrations x of yttrium, the compound is most energetically favorable in the B4 phase. Technical data that are in agreement with these results were recently reported by other authors. Finally, between 0.6~<x<1, the most stable phase is B1. Additionally, there is no phase transition between the four structures considered. The DOS and band structure showed that Y0.75In0.25N in the B1 and B3 phases exhibits semiconductor behavior, with a direct gap of ~0.6 eV and ~0.7 eV, respectively, while Y0.75In0.25N in the B4 phase has an indirect one of ~0.8 eV. 2021 artículo científico 0012-7353 https://www.redalyc.org/articulo.oa?id=49671281006 https://www.redalyc.org/journal/496/49671281006/ https://www.redalyc.org/journal/496/49671281006/html/ https://www.redalyc.org/journal/496/49671281006/49671281006.epub https://www.redalyc.org/journal/496/49671281006/movil 10.15446/dyna.v88n217.88374 en http://www.redalyc.org/revista.oa?id=496 Dyna application/pdf Universidad Nacional de Colombia Dyna (Colombia) Num.217 Vol.88 |
| format | Artículo científico |
| id | redalyc_49671281006 |
| institution | Redalyc |
| language | en |
| publishDate | 2021 |
| publisher | Universidad Nacional de Colombia |
| spellingShingle | First-principles calculations of the structural and electronics properties of YInN alloy G. Patricia Abdel Rahim-Garzón Ingeniería xN DFT YxIn1 supercell energy gap First-principles calculations of the structural and electronics properties of YInN alloy G. Patricia Abdel Rahim-Garzón Jairo Arbey Rodríguez-Martínez María Guadalupe Moreno-Armenta Miguel José Espitia-Rico Ingeniería xN DFT YxIn1 supercell energy gap We study the structural and electronic properties of YxIn1-xN in the concentrations x = 0, ¼, ½, –, and 1 in the B1, B2, B3, and B4 structures. The calculations show that for Y0.75In0.25N, the B1 structure is the most energetically favorable. It was determined that between 0<x<~0.12 in the (1×1×2) supercell, the most energetically stable structure is the B3 phase. Additionally, between ~0.12<x<~0.6 concentrations x of yttrium, the compound is most energetically favorable in the B4 phase. Technical data that are in agreement with these results were recently reported by other authors. Finally, between 0.6~<x<1, the most stable phase is B1. Additionally, there is no phase transition between the four structures considered. The DOS and band structure showed that Y0.75In0.25N in the B1 and B3 phases exhibits semiconductor behavior, with a direct gap of ~0.6 eV and ~0.7 eV, respectively, while Y0.75In0.25N in the B4 phase has an indirect one of ~0.8 eV. 2021 artículo científico 0012-7353 https://www.redalyc.org/articulo.oa?id=49671281006 https://www.redalyc.org/journal/496/49671281006/ https://www.redalyc.org/journal/496/49671281006/html/ https://www.redalyc.org/journal/496/49671281006/49671281006.epub https://www.redalyc.org/journal/496/49671281006/movil 10.15446/dyna.v88n217.88374 en http://www.redalyc.org/revista.oa?id=496 Dyna application/pdf Universidad Nacional de Colombia Dyna (Colombia) Num.217 Vol.88 |
| title | First-principles calculations of the structural and electronics properties of YInN alloy |
| topic | Ingeniería xN DFT YxIn1 supercell energy gap |
| url | https://www.redalyc.org/articulo.oa?id=49671281006 https://www.redalyc.org/journal/496/49671281006/ https://www.redalyc.org/journal/496/49671281006/html/ https://www.redalyc.org/journal/496/49671281006/49671281006.epub https://www.redalyc.org/journal/496/49671281006/movil |