Salvato in:
| Autore principale: | |
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| Natura: | Preprint |
| Pubblicazione: |
2025
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| Soggetti: | |
| Accesso online: | https://arxiv.org/abs/2512.22703 |
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Sommario:
- The optical response of two-dimensional (2D) materials has been customarily calculated ab initio using plane waves and without separating the most important orbitals contributions. In the family of transition metal dichalcogenides (TMDC) monolayers lacking inversion symmetry, we take advantage of the mostly d-orbital content of the Bloch bands around the semiconductor gap to reduce the calculation of the linear and quadratic optical susceptibilities to a very minimal model. Such a simple approach reproduces well first principles calculations and could be the starting point for the inclusion of many-body effects and spin-orbit coupling (SOC) in TMDCs with only a few energy bands in a numerically inexpensive way.