The optical excitation spectra and excitonic resonances are investigated in
systematically functionalized SiC with Fluorine and/or Chlorine utilizing
density functional theory in combination with many-body perturbation theory.
The latter is required for a realistic description of the energy band-gaps as
well as for the theoretical realization of excitons. Structural, electronic and
optical properties are scrutinized and show the high stability of the predicted
two-dimensional materials. Their realization in laboratory is thus possible.
Huge band-gaps of the order of 4 eV are found in the so-called GW
approximation, with the occurrence of bright excitons, optically active in the
four investigated materials. Their binding energies vary from 0.9 eV to 1.75 eV
depending on the decoration choice and in one case, a dark exciton is foreseen
to exist in the fully chlorinated SiC. The wide variety of opto-electronic
properties suggest halogenated SiC as interesting materials with potential not
only for solar cell applications, anti-reflection coatings or high-reflective
systems but also for a possible realization of excitonic Bose-Einstein
condensation
