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- Title
Optical properties of SiC nanocages: ab initio study.
- Authors
Bezi Javan, Masoud
- Abstract
The structural, electronic and optical properties of Si nC n ( n=12,16,20,30,35 and 60) nanocages were studied using different approximations of density functional theory, i.e. local density approximation (LDA), generalized gradient approximation (GGA) and density functional theory based tight binding approximation (DFTB). The highest occupied molecular orbitals (HOMO) and lowest unoccupied molecular orbitals (LUMO) energy gaps were calculated for all nanocages. Time-dependent density functional theory (TD-DFT) was also applied for estimating of the optical excitation and exciton binding energies of the nanocages and the results compared with pure DFT calculations.
- Subjects
OPTICAL properties of silicon carbide; ELECTRONIC structure; APPROXIMATION theory; DENSITY functional theory; MOLECULAR orbitals; BAND gaps
- Publication
Applied Physics A: Materials Science & Processing, 2013, Vol 113, Issue 1, p105
- ISSN
0947-8396
- Publication type
Article
- DOI
10.1007/s00339-013-7633-3