Influence of quantum confinement on the electronic structure of the transition metal sulfide TS2
Abstract
Bulk MoS2, a prototypical layered transition-metal dichalcogenide, is an indirect band gap semiconductor. Reducing its slab thickness to a monolayer, MoS2 undergoes a transition to the direct band semiconductor. We support this experimental observation by first-principle calculations and show that quantum confinement in layered d-electron dichalcogenides results in tuning the electronic structure. We further studied the properties of related TS2 nanolayers (T= W, Nb, Re) and show that the isotopological WS2 exhibits similar electronic properties, while NbS2 and ReS2 remain metallic independent of the slab thickness.
- Publication:
-
Physical Review B
- Pub Date:
- June 2011
- DOI:
- arXiv:
- arXiv:1104.3670
- Bibcode:
- 2011PhRvB..83x5213K
- Keywords:
-
- 71.20.Nr;
- 73.22.-f;
- Semiconductor compounds;
- Electronic structure of nanoscale materials: clusters nanoparticles nanotubes and nanocrystals;
- Condensed Matter - Materials Science;
- Physics - Computational Physics
- E-Print:
- submitted to PRB on 22nd February 2011, still under revision!