Oxygen doped SiC nanocrystals: first principles study of the optical properties.
作者： Masoud Bezi Javan , None
DOI: 10.1007/S00894-013-1895-8
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摘要: We have studied a typical spherical SiC nanocrystal with diameter of 1.2 nm (Si43C44H76) using linear combination atomic orbitals in pesudopotential density functional calculation. The role fluorine and oxygen impurities was investigated on the electronic optical properties Si43C44H76 nanocrystal. Total energy calculations show that doped nanocrystals are unstable. Oxygen different binding energies various substitutional interstitial defects. maximum at carbon defect is about −0.5 eV −0.18 eV. HOMO-LUMO gap pure 6.71 after doping changes order 0.1 Our studies refractive index significantly dispersed comparison especially range 6 to 8
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