Quasiparticle band structure calculation of monolayer, bilayer, and bulk MoS2
Abstract
Quasiparticle self-consistent GW calculations of the band structures and related effective-mass parameters are carried out for bulk, monolayer, and bilayer MoS2. Including excitonic effects within the Mott-Wannier theory, quantitative agreement is obtained between the A, B excitons, measured by absorption [Phys. Rev. Lett.PRLTAO0031-900710.1103/PhysRevLett.105.136805 105, 136805 (2010)], and the calculated exciton gap energies at K. The A-B splitting arises from the valence-band splitting which in the monolayer is entirely due to spin-orbit coupling and leads to spin-split states, while in the bilayer it is a combined effect of interlayer and spin-orbit coupling.
- Publication:
-
Physical Review B
- Pub Date:
- May 2012
- DOI:
- 10.1103/PhysRevB.85.205302
- Bibcode:
- 2012PhRvB..85t5302C
- Keywords:
-
- 73.22.-f;
- 71.20.Nr;
- 71.35.-y;
- 78.55.-m;
- Electronic structure of nanoscale materials: clusters nanoparticles nanotubes and nanocrystals;
- Semiconductor compounds;
- Excitons and related phenomena;
- Photoluminescence properties and materials