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Electronic and Optical Properties of Silicon Carbide Nanostructures

  • Hung-Chung Hsueh
  • Guang-Yu Guo
  • Steven G. Louie
Chapter
Part of the Springer Series in Materials Science book series (SSMATERIALS, volume 187)

Abstract

The electronic and optical properties of quasi-one-dimensional single-walled zigzag/armchair silicon-carbide nantotubes (SiC-NTs) as well as a two-dimensional SiC monolayer are investigated by ab initio methods. In order to elucidate many-electron effects on SiC nanosystems, we apply the ab initio many-body Green’s function approach to calculate the quasiparticle and optical properties of SiC nanostructures. The significant band gap correction, more than 1 eV, to the Kohn-Sham gap of density functional theory within the local density approximation of semiconducting SiC-NTs and a SiC monolayer is mainly due to the many-electron interaction effect, which is included in the GW approximation for the electron self energy. Furthermore, taking into account electron-hole interaction, the optical spectra of SiC-NTs are calculated by solving the Bethe-Salpeter equation (BSE) for the electron-hole amplitudes. Our GW+BSE calculations reveal the presence of excitons with a large binding energy as well as strong anisotropy in the optical properties in the low-dimensional SiC systems. The characteristics of the strongly bound electron-hole pairs or excitons in SiC nanostructures are also discussed in terms of the corresponding excitonic wavefunctions.

Keywords

Local Density Approximation Large Binding Energy Excitonic Effect Dark Exciton Bright Exciton 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

Notes

Acknowledgments

We thank the National Science Council and NCTS of Taiwan ROC for support, and also NCHC and IAMS (Academia Sinica) of Taiwan ROC for CPU time. HCH acknowledges support under Grant No. NSC 101-2112-M-032-001-MY3. SGL acknowledges support by the Director, Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division, US Department of Energy, under Contract No. DE-AC02-05CH11231.

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Copyright information

© Springer Science+Business Media New York 2013

Authors and Affiliations

  • Hung-Chung Hsueh
    • 1
  • Guang-Yu Guo
    • 2
  • Steven G. Louie
    • 3
    • 4
  1. 1.Department of PhysicsTamkang UniversityNew TaipeiTaiwan
  2. 2.Department of PhysicsNational Taiwan UniversityTaipeiTaiwan
  3. 3.Department of PhysicsUniversity of California at BerkeleyBerkeleyUSA
  4. 4.Materials SciencesLawrence Berkeley National LaboratoryBerkeleyUSA

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