Structural, elastic, electronic and thermal properties of InAs: A study of functional density
In this research, first-principles calculations were carried out within the density functional theory (DFT) framework, using LDA and GGA, in order to study the structural, elastic, electronic and thermal properties of InAs in the zinc-blende structure. The results of the structural properties (a, B0...
| Main Authors: | , , , , , |
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| Format: | Online |
| Language: | eng |
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Universidad Pedagógica y Tecnológica de Colombia
2017
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| Online Access: | https://revistas.uptc.edu.co/index.php/ingenieria/article/view/7320 |
| _version_ | 1801706080282083328 |
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| author | Mendoza-Estrada, Víctor Romero-Baños, Melissa Dovale-Farelo, Viviana López-Pérez, William González-García, Álvaro González-Hernández, Rafael |
| author_facet | Mendoza-Estrada, Víctor Romero-Baños, Melissa Dovale-Farelo, Viviana López-Pérez, William González-García, Álvaro González-Hernández, Rafael |
| author_sort | Mendoza-Estrada, Víctor |
| collection | OJS |
| description | In this research, first-principles calculations were carried out within the density functional theory (DFT) framework, using LDA and GGA, in order to study the structural, elastic, electronic and thermal properties of InAs in the zinc-blende structure. The results of the structural properties (a, B0, ) agree with the theoretical and experimental results reported by other authors. Additionally, the elastic properties, the elastic constants (C11, C12 and C44), the anisotropy coefficient (A) and the predicted speeds of the sound ( , , and ) are in agreement with the results reported by other authors. In contrast, the shear modulus (G), the Young's modulus (Y) and the Poisson's ratio (v) show some discrepancy with respect to the experimental values, although, the values obtained are reasonable. On the other hand, it is evident the tendency of the LDA and GGA approaches to underestimate the value of the band-gap energy in semiconductors. The thermal properties (V, , θD yCV) of InAs, calculated using the quasi-harmonic Debye model, are slightly sensitive as the temperature increases. According to the stability criteria and the negative value of the enthalpy of formation, InAs is mechanically and thermodynamically stable. Therefore, this work can be used as a future reference for theoretical and experimental studies based on InAs. |
| format | Online |
| id | oai:oai.revistas.uptc.edu.co:article-7320 |
| institution | Revista Facultad de Ingeniería |
| language | eng |
| publishDate | 2017 |
| publisher | Universidad Pedagógica y Tecnológica de Colombia |
| record_format | ojs |
| spelling | oai:oai.revistas.uptc.edu.co:article-73202022-06-15T16:16:01Z Structural, elastic, electronic and thermal properties of InAs: A study of functional density Propiedades estructurales, elásticas, electrónicas y térmicas del InAs: Un estudio de densidad funcional Mendoza-Estrada, Víctor Romero-Baños, Melissa Dovale-Farelo, Viviana López-Pérez, William González-García, Álvaro González-Hernández, Rafael Density functional theory InAs Semiconductors Structural parameter Thermal properties InAs Parámetros estructurales Propiedades térmicas Semiconductores Teoría del funcional de la densidad In this research, first-principles calculations were carried out within the density functional theory (DFT) framework, using LDA and GGA, in order to study the structural, elastic, electronic and thermal properties of InAs in the zinc-blende structure. The results of the structural properties (a, B0, ) agree with the theoretical and experimental results reported by other authors. Additionally, the elastic properties, the elastic constants (C11, C12 and C44), the anisotropy coefficient (A) and the predicted speeds of the sound ( , , and ) are in agreement with the results reported by other authors. In contrast, the shear modulus (G), the Young's modulus (Y) and the Poisson's ratio (v) show some discrepancy with respect to the experimental values, although, the values obtained are reasonable. On the other hand, it is evident the tendency of the LDA and GGA approaches to underestimate the value of the band-gap energy in semiconductors. The thermal properties (V, , θD yCV) of InAs, calculated using the quasi-harmonic Debye model, are slightly sensitive as the temperature increases. According to the stability criteria and the negative value of the enthalpy of formation, InAs is mechanically and thermodynamically stable. Therefore, this work can be used as a future reference for theoretical and experimental studies based on InAs. En esta investigación se realizaron cálculos de primeros principios en el marco de la teoría del funcional de la densidad (DFT), utilizando las aproximaciones LDA y GGA, con el fin de estudiar las propiedades estructurales, elásticas, electrónicas y térmicas del InAs en la estructura zinc blenda. Los resultados de las propiedades estructurales (a, B0, ) muestran un buen acuerdo con los resultados teóricos y experimentales reportados por otros autores. Con respecto a las propiedades elásticas, las constates elásticas (C11, C12 y C44), el coeficiente de anisotropía (A) y las velocidades del sonido ( , y ) predichas están acordes con los resultados reportados por otros autores. En contraste, el módulo de Shear (G), el módulo de Young (Y) y la razón de Poisson (v) presentan cierta discrepancia con respecto a los valores experimentales; sin embargo, los valores obtenidos son razonables. Por otro lado, se evidencia la tendencia de las aproximaciones LDA y GGA a subestimar el valor de la brecha de energía prohibida en los semiconductores. Las propiedades térmicas (V, , θD yCV) del InAs, calculadas usando el modelo cuasi-armónico de Debye, son ligeramente sensibles a medida que aumenta la temperatura. De acuerdo con los criterios de estabilidad y el valor negativo de la entalpia de formación, el InAs es mecánicamente y termodinámicamente estable. Por lo tanto, este trabajo puede ser utilizado como referencia para estudios teóricos y experimentales basados en InAs. Universidad Pedagógica y Tecnológica de Colombia 2017-09-05 info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion investigation investigación application/pdf application/xml https://revistas.uptc.edu.co/index.php/ingenieria/article/view/7320 10.19053/01211129.v26.n46.2017.7320 Revista Facultad de Ingeniería; Vol. 26 No. 46 (2017); 81-91 Revista Facultad de Ingeniería; Vol. 26 Núm. 46 (2017); 81-91 2357-5328 0121-1129 eng https://revistas.uptc.edu.co/index.php/ingenieria/article/view/7320/5710 https://revistas.uptc.edu.co/index.php/ingenieria/article/view/7320/6424 |
| spellingShingle | Density functional theory InAs Semiconductors Structural parameter Thermal properties InAs Parámetros estructurales Propiedades térmicas Semiconductores Teoría del funcional de la densidad Mendoza-Estrada, Víctor Romero-Baños, Melissa Dovale-Farelo, Viviana López-Pérez, William González-García, Álvaro González-Hernández, Rafael Structural, elastic, electronic and thermal properties of InAs: A study of functional density |
| title | Structural, elastic, electronic and thermal properties of InAs: A study of functional density |
| title_alt | Propiedades estructurales, elásticas, electrónicas y térmicas del InAs: Un estudio de densidad funcional |
| title_full | Structural, elastic, electronic and thermal properties of InAs: A study of functional density |
| title_fullStr | Structural, elastic, electronic and thermal properties of InAs: A study of functional density |
| title_full_unstemmed | Structural, elastic, electronic and thermal properties of InAs: A study of functional density |
| title_short | Structural, elastic, electronic and thermal properties of InAs: A study of functional density |
| title_sort | structural elastic electronic and thermal properties of inas a study of functional density |
| topic | Density functional theory InAs Semiconductors Structural parameter Thermal properties InAs Parámetros estructurales Propiedades térmicas Semiconductores Teoría del funcional de la densidad |
| topic_facet | Density functional theory InAs Semiconductors Structural parameter Thermal properties InAs Parámetros estructurales Propiedades térmicas Semiconductores Teoría del funcional de la densidad |
| url | https://revistas.uptc.edu.co/index.php/ingenieria/article/view/7320 |
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