This title appears in the Scientific Report :
2017
Please use the identifier:
http://dx.doi.org/10.1088/1361-648X/aa8b99 in citations.
Please use the identifier: http://hdl.handle.net/2128/22988 in citations.
Halogenation of SiC for band-gap engineering and excitonic functionalization
Halogenation of SiC for band-gap engineering and excitonic functionalization
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-gap...
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Personal Name(s): | Drissi, L. B. (Corresponding author) |
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Ramadan, F. Z. / Lounis, S. | |
Contributing Institute: |
Quanten-Theorie der Materialien; IAS-1 JARA - HPC; JARA-HPC JARA-FIT; JARA-FIT Quanten-Theorie der Materialien; PGI-1 |
Published in: | Journal of physics / Condensed matter, 29 (2017) 45, S. 455001 |
Imprint: |
Bristol
IOP Publ.
2017
|
DOI: |
10.1088/1361-648X/aa8b99 |
PubMed ID: |
28891810 |
Document Type: |
Journal Article |
Research Program: |
Controlling Spin-Based Phenomena |
Link: |
Restricted Restricted OpenAccess OpenAccess |
Publikationsportal JuSER |
Please use the identifier: http://hdl.handle.net/2128/22988 in citations.
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. Large 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. |