Guardado en:
| Autores principales: | , , |
|---|---|
| Formato: | Preprint |
| Publicado: |
2024
|
| Materias: | |
| Acceso en línea: | https://arxiv.org/abs/2412.04035 |
| Etiquetas: |
Agregar Etiqueta
Sin Etiquetas, Sea el primero en etiquetar este registro!
|
| _version_ | 1866909417340928000 |
|---|---|
| author | Peng, Bingquan Li, Yinshuo Chen, Liang |
| author_facet | Peng, Bingquan Li, Yinshuo Chen, Liang |
| contents | Bismuth telluride-based materials is the only commercially viable room-temperature thermoelectric material, despite its limited tellurium and poor mechanical properties. The search for materials with a high figure of merit (zT > 1.00) near room temperature remains a major challenge. In this work, we systematically investigate the structural stability and the thermoelectric capabilities of monolayer \b{eta}-CuI and γ-CuI through the density functional theory (DFT) combined with Boltzmann transport theory. Based on the thermoelectric transport coefficients of monolayer \b{eta}-CuI and γ-CuI, we predict their zT values will vary with carrier concentration and increase with temperature. Comparing the zT values, monolayer \b{eta}-CuI demonstrates superior thermoelectric properties compared to γ-CuI. At room temperature, the optimal zT values of monolayer \b{eta}-CuI exceed 1.50, with particularly high values of 2.98 (p-type) and 4.10 (n-type) along the Zigzag direction, demonstrating significant anisotropy. These results suggest the great potential of the monolayer \b{eta}-CuI is promising candidate materials for low temperature thermoelectric applications. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2412_04035 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Two-dimensional \b{eta}-phase copper iodide: a promising candidate for low-temperature thermoelectric applications Peng, Bingquan Li, Yinshuo Chen, Liang Materials Science Computational Physics Bismuth telluride-based materials is the only commercially viable room-temperature thermoelectric material, despite its limited tellurium and poor mechanical properties. The search for materials with a high figure of merit (zT > 1.00) near room temperature remains a major challenge. In this work, we systematically investigate the structural stability and the thermoelectric capabilities of monolayer \b{eta}-CuI and γ-CuI through the density functional theory (DFT) combined with Boltzmann transport theory. Based on the thermoelectric transport coefficients of monolayer \b{eta}-CuI and γ-CuI, we predict their zT values will vary with carrier concentration and increase with temperature. Comparing the zT values, monolayer \b{eta}-CuI demonstrates superior thermoelectric properties compared to γ-CuI. At room temperature, the optimal zT values of monolayer \b{eta}-CuI exceed 1.50, with particularly high values of 2.98 (p-type) and 4.10 (n-type) along the Zigzag direction, demonstrating significant anisotropy. These results suggest the great potential of the monolayer \b{eta}-CuI is promising candidate materials for low temperature thermoelectric applications. |
| title | Two-dimensional \b{eta}-phase copper iodide: a promising candidate for low-temperature thermoelectric applications |
| topic | Materials Science Computational Physics |
| url | https://arxiv.org/abs/2412.04035 |