First-principles calculation of electronic and topological properties of low-dimensional tellurium
Fuente:
arXiv
Gespeichert in:
| Hauptverfasser: | , |
|---|---|
| Format: | Preprint |
| Veröffentlicht: |
2025
|
| Schlagworte: | |
| Online-Zugang: | |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| _version_ | 1866915799091904512 |
|---|---|
| author | Araujo, Gabriel Elyas Gama da Rosa, Andreia Luisa |
| author_facet | Araujo, Gabriel Elyas Gama da Rosa, Andreia Luisa |
| contents | We present a comprehensive first-principles investigation of the structural, electronic, vibrational, and topological properties of tellurium across its dimensional hierarchy, including bulk trigonal Te-I, two-dimensional tellurene polymorphs, and one-dimensional helical nanowires. Using density functional theory with full inclusion of spin-orbit coupling, we confirm that bulk Te-I is a narrow-gap semiconductor hosting Weyl nodes arising from broken inversion symmetry and degenerate phonon modes suggestive of chiral phonon behavior. In contrast, two-dimensional alpha and beta-tellurene are found to be topologically trivial, with no spin-orbit-driven band inversion in the occupied manifold. Beyond these established phases, we find that buckled kagome and buckled square tellurene lattices exhibit a nontrivial two-dimensional topology of the occupied electronic bands, indicating incipient quantum spin Hall character in metallic systems. In contrast, one-side hydrogen-passivated hexagonal tellurene realizes a fully gapped quantum spin Hall phase with a robust Z2 = 1 invariant, preserved under applied strain and chemical functionalization. In the one-dimensional limit, helical tellurium nanowires preserve chirality and host edge-localized states accompanied by pronounced anisotropy in carrier effective masses. These results establish tellurium as a highly tunable platform for engineering topological phenomena across dimensionality, bridging three-dimensional Weyl physics, two-dimensional quantum spin Hall and incipient Z2 phases, and one-dimensional helical systems. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2510_19079 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | First-principles calculation of electronic and topological properties of low-dimensional tellurium Araujo, Gabriel Elyas Gama da Rosa, Andreia Luisa Materials Science Strongly Correlated Electrons We present a comprehensive first-principles investigation of the structural, electronic, vibrational, and topological properties of tellurium across its dimensional hierarchy, including bulk trigonal Te-I, two-dimensional tellurene polymorphs, and one-dimensional helical nanowires. Using density functional theory with full inclusion of spin-orbit coupling, we confirm that bulk Te-I is a narrow-gap semiconductor hosting Weyl nodes arising from broken inversion symmetry and degenerate phonon modes suggestive of chiral phonon behavior. In contrast, two-dimensional alpha and beta-tellurene are found to be topologically trivial, with no spin-orbit-driven band inversion in the occupied manifold. Beyond these established phases, we find that buckled kagome and buckled square tellurene lattices exhibit a nontrivial two-dimensional topology of the occupied electronic bands, indicating incipient quantum spin Hall character in metallic systems. In contrast, one-side hydrogen-passivated hexagonal tellurene realizes a fully gapped quantum spin Hall phase with a robust Z2 = 1 invariant, preserved under applied strain and chemical functionalization. In the one-dimensional limit, helical tellurium nanowires preserve chirality and host edge-localized states accompanied by pronounced anisotropy in carrier effective masses. These results establish tellurium as a highly tunable platform for engineering topological phenomena across dimensionality, bridging three-dimensional Weyl physics, two-dimensional quantum spin Hall and incipient Z2 phases, and one-dimensional helical systems. |
| title | First-principles calculation of electronic and topological properties of low-dimensional tellurium |
| topic | Materials Science Strongly Correlated Electrons |
| url | https://arxiv.org/abs/2510.19079 |