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- Title
Structural, elastic, electronic and thermal properties of InAs: A study of functional density.
- Authors
Mendoza-Estrada, Víctor; Romero-Baños, Melissa; Dovale-Farelo, Viviana; López-Pérez, William; González-García, Álvaro; González-Hernández, Rafael
- Abstract
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 zincblende structure. The results of the structural properties (a, B0,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 (Vl, Vs1, and Vs2) 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, B0, θD y CV) of InAs, calculated using the quasiharmonic 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.
- Subjects
ELECTRIC properties of indium arsenide; THERMAL properties of semiconductors; DENSITY functional theory
- Publication
Revista Facultad de Ingeniería - UPTC, 2017, Vol 26, Issue 46, p81
- ISSN
0121-1129
- Publication type
Article
- DOI
10.19053/01211129.v26.n46.2017.7320