ABSTRACT
The quasi-two dimensional Coulomb interaction potential in transition metal dichalcogenides is determined using the Kohn-Sham wave functions obtained fromab initiocalculations. An effective form factor is derived that accounts for the finite extension of the wave functions in the direction perpendicular to the material layer. The resulting Coulomb matrix elements are used in microscopic calculations based on the Dirac Bloch equations yielding an efficient method to calculate the band gap and the opto-electronic material properties in different environments and under various excitation conditions.
ABSTRACT
Combining ab initio density functional theory with the Dirac-Bloch and gap equations, excitonic properties of transition-metal dichalcogenide hetero-bilayers with type-II band alignment are computed. The existence of interlayer excitons is predicted, whose binding energies are as large as 350 meV, only roughly 100 meV less than those of the coexisting intralayer excitons. The oscillator strength of the interlayer excitons reaches a few percent of the intralayer exciton resonances and their radiative lifetime is two orders of magnitude larger than that of the intralayer excitons.
ABSTRACT
It is shown that the strong Coulomb coupling in intrinsic suspended semiconducting transition metal dichalcogenides can exceed the critical value needed for an excitonic ground state. The dipole-allowed optical excitations then correspond to intra-excitonic transitions such that the optically bright excitonic transitions near the Dirac points have a p-like symmetry, whereas the s-like states are dipole forbidden. The large intrinsic coupling strength seems to be a generic property of the semiconducting transition metal dichalcogenides and strong Coulomb-coupling signatures in the form of the optical selection rules can be observed even in samples grown on typical substrates like SiO2. For the examples of WS2 and WSe2, excellent agreement of the computed excitonic resonance energies with recent experiments is demonstrated.
ABSTRACT
A fully microscopic theory is presented for interacting electrons, holes, photons, and phonons in semiconductor heterostructures. The formation dynamics and statistics of incoherent excitons are analyzed for different densities, lattice temperatures, and photonic environments. Luminescence experiments are shown to depend strongly on the photonic environment in contrast to suggested terahertz absorption measurements. Whereas luminescence in free space is dominated by plasma contributions, terahertz absorption should be able to directly measure excitonic populations.
