| Revista: | Revista mexicana de física |
| Base de datos: | PERIÓDICA |
| Número de sistema: | 000460919 |
| ISSN: | 0035-001X |
| Autores: | Khetir, M1 Maafa, A1 Boukabrine, F2 Rozale, H1 Bouabca, A1 Chahed, A1 |
| Instituciones: | 1Universite Djillali Liabes, Condensed Matter and sustainable development Laboratory, Sidi Bel-Abbes. Argelia 2Universite Djillali Liabes, The Study of Materials and Optical Instrumentation Laboratory, Sidi Bel-Abbes. Argelia |
| Año: | 2022 |
| Periodo: | Ene-Feb |
| Volumen: | 68 |
| Número: | 1 |
| País: | México |
| Idioma: | Inglés |
| Tipo de documento: | Artículo |
| Enfoque: | Analítico, teórico |
| Resumen en inglés | Since they have become indispensable in various technological applications and a powerful source for generating energy in thermoelectric devices, Lithium-based alloys are the central topic of many experimental and theoretical reports. Hence, LiAlX(X = C, Si, Ge, Sn) materials represent the main research in this study. Different interesting properties such as the effect of pressure on the band gaps as well as the elastic parameters and the thermoelectric efficiency of these materials were investigated using the full potential linearized augmented plane wave (FP-LAPW) method. LiAlX alloys were found to be semiconducting with indirect band gaps. When studying the mechanical properties, we realized that LiAlC alloy remains stable against a wide range of pressure changes (90 GPa), while the rest three systems preserve their mechanical stability in a moderate range of 40, 50 and 30 GPa, respectively. The semiconducting band gap for each possible transition have been calculated in a range of different pressures using both GGA and mBJ-GGA approximations. The results revealed a decaying trend of the indirect gap along Γ-X direction with increase of pressure. High values of the power factor were achieved and a large figure of merit (almost 0.7 for all systems) was calculated at 600 K, which makes these Li-based alloys very auspicious in the thermoelectric field applications |
| Disciplinas: | Física y astronomía |
| Palabras clave: | Ciencias de los materiales, Aleaciones a base de litio, Teoría del funcional de la densidad (DFT), FPLAPW, Constantes elásticas, Propiedades electrónicas, Respuesta termoeléctrica |
| Keyword: | Materials sciences, Lithium-based alloys, Density functional theory (DFT), FPLAPW, Elastic constants, Electronic properties, Thermoelectric response |
| Texto completo: | Texto completo (Ver HTML) Texto completo (Ver PDF) |
