Abstract:
In this paper, the stability, geometric and electronic properties of boron doped small fullerenes C$_{20}$, C$_{24}$, C$_{28}$ were investigated using density functional theory (DFT) methods. Average bonds lengths were calculated and the stability of optimized structures was estimated. An analysis of one-electron spectra and the density of states (DOS) allowed us to define the mechanisms for the change in the band gap and to determine the dependence of this parameter on the concentration of boron atoms. The established dependence of the band gap on the concentration of impurity atoms suggests the possibility of controlling the refractive index of the considered nanomaterials by doping with different concentrations of boron atoms, which indicates the applicability of such an approach to the construction of heterostructures in general and photonic crystals in particular. The obtained results can be useful for the fabrication of the novel optoelectronic devices which are used in infocommunication systems for the manipulating and transformation of optical signals.
Keywords:small fullerenes, DFT, band gap, DOS, heterostructures, photonic crystals.
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