Computational Prediction of Structural, Electronic, Elastic, and Thermoelectric Properties of FeVX (X = As, P) Half-Heusler Compounds
| Autor: | O. Arbouche, Yarub Al-Douri, K. Amara, Mohammed Ameri, M. Adjdir, N. Chami, S. Chibani, F. Driss Khodja |
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| Rok vydání: | 2020 |
| Předmět: |
010302 applied physics
Materials science Condensed matter physics Solid-state physics business.industry Semiclassical physics 02 engineering and technology Electronic structure 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences Electronic Optical and Magnetic Materials symbols.namesake Semiconductor 0103 physical sciences Thermoelectric effect Boltzmann constant Materials Chemistry symbols Figure of merit Density functional theory Electrical and Electronic Engineering 0210 nano-technology business |
| Zdroj: | Journal of Electronic Materials. 49:4916-4922 |
| ISSN: | 1543-186X 0361-5235 |
| Popis: | Structural, electronic, elastic, and transport properties of FeVX (X = As, P) half-Heusler (HH) compounds have been calculated using density functional theory (DFT). The generalized gradient approximation developed by Perdew–Burke–Ernzerhof (GGA-PBE) is utilized for the calculation of the structural properties and the mechanical parameters of FeVX (X = As, P), indicating that the studied compounds are mechanically stable. The Tran and Blaha-modified Becke–Johnson potential (TB-mBJ) is utilized to improve the investigation of the electronic structure and also indicates that the FeVX (X = As, P) compounds are narrow-gap semiconductors. Calculations of transport efficiency are performed using the semiclassical Boltzmann theory. The figure of merit ZT is near unity at room temperature, indicating that both compounds are good candidates for use in transport devices. |
| Databáze: | OpenAIRE |
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