Halogenation of SiC for band-gap engineering and excitonic functionalization
arXiv:1708.01726 · doi:10.1088/1361-648X/aa8b99
Abstract
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.
References in corpus (7)
- Electric Field Effect in Atomically Thin Carbon Films
- Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
- Universal Dynamic Conductivity and Quantized Visible Opacity of Suspended Graphene
- Control of graphene's properties by reversible hydrogenation
- Universal dynamical conductance in graphite
- A First-Principles Study of Defects and Adatoms in Silicon Carbide Honeycomb Structures
- Band gaps and structural properties of graphene halides and their derivates: A hybrid functional study with localized orbital basis sets