Thermoelectric power factors of defective scandium nitride nanostructures from first principles
Fuente:
arXiv
Enregistré dans:
| Auteurs principaux: | , , |
|---|---|
| Format: | Preprint |
| Publié: |
2025
|
| Sujets: | |
| Accès en ligne: | |
| Tags: |
Ajouter un tag
Pas de tags, Soyez le premier à ajouter un tag!
|
| _version_ | 1866909987206332416 |
|---|---|
| author | Cigarini, Luigi Wdowik, Urszula Danuta Legut, Dominik |
| author_facet | Cigarini, Luigi Wdowik, Urszula Danuta Legut, Dominik |
| contents | The thermoelectric properties of scandium nitride are strongly influenced by structural and electronic factors arising from defects and impurities. Nevertheless, the mechanisms by which these microscopic features affect transport are not yet fully understood. Experiments show a large variability in the electronic transport properties, with a strong dependence on the experimental conditions, and attempts to improve thermoelectric efficiency often lead to conflicting effects. In this work, we employ the Landauer approach to analyze the effects of different kinds of structural defects and impurities on electronic transport in scandium nitride. This approach allows us to relate the transport mechanisms to the structural and electronic modifications introduced in the lattice, with atomistic resolution. In light of these new insights, we propose a rationale relating part of the experimental variability to its microscopic origin. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2509_14762 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Thermoelectric power factors of defective scandium nitride nanostructures from first principles Cigarini, Luigi Wdowik, Urszula Danuta Legut, Dominik Materials Science Mesoscale and Nanoscale Physics Applied Physics Chemical Physics Computational Physics The thermoelectric properties of scandium nitride are strongly influenced by structural and electronic factors arising from defects and impurities. Nevertheless, the mechanisms by which these microscopic features affect transport are not yet fully understood. Experiments show a large variability in the electronic transport properties, with a strong dependence on the experimental conditions, and attempts to improve thermoelectric efficiency often lead to conflicting effects. In this work, we employ the Landauer approach to analyze the effects of different kinds of structural defects and impurities on electronic transport in scandium nitride. This approach allows us to relate the transport mechanisms to the structural and electronic modifications introduced in the lattice, with atomistic resolution. In light of these new insights, we propose a rationale relating part of the experimental variability to its microscopic origin. |
| title | Thermoelectric power factors of defective scandium nitride nanostructures from first principles |
| topic | Materials Science Mesoscale and Nanoscale Physics Applied Physics Chemical Physics Computational Physics |
| url | https://arxiv.org/abs/2509.14762 |