1 Department of Physics, Technical University of Denmark2 Theoretical Atomic-scale Physics, Department of Physics, Technical University of Denmark3 Center for Nanostructured Graphene, Center, Technical University of Denmark4 Center for Atomic-scale Materials Design, Center, Technical University of Denmark
We study the collective electronic excitations in metallic single-layer and bilayer transition metal dichalcogenides (TMDCs) using time dependent density functional theory in the random phase approximation. For very small momentum transfers (below q≈0.02 Å−1), the plasmon dispersion follows the √q behavior expected for free electrons in two dimensions. For larger momentum transfer, the plasmon energy is significantly redshifted due to screening by interband transitions. At around q≈0.1 Å−1, the plasmon enters the dissipative electron-hole continuum and the plasmon dispersions flatten out at an energy around 0.6–1.1 eV, depending on the material. Using bilayer NbSe2 as example, we show that the plasmon modes of a bilayer structure take the form of symmetric and antisymmetric hybrids of the single-layer modes. The spatially antisymmetric mode is rather weak with a linear dispersion tending to zero for q=0, while the energy of the symmetric mode follows the single-layer mode dispersion with a slight blue shift.
Physical Review B (condensed Matter and Materials Physics), 2013, Vol 88, Issue 15