A Density Functional Theory Study of Boron Nitride Nano-Ribbons
محورهای موضوعی : Journal of Physical & Theoretical Chemistry
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کلید واژه: Boron nitride, Nano-ribbon Carbon doping, Density functional theory,
چکیده مقاله :
The electronic and structural properties of pristine and carbon doped (C-doped) boron nitride nano-ribbons(BNNRs) have been studied employing density functional theory (DFT) calculations. Total energies, gapenergies, dipole moments, and quadrupole coupling constants (qcc) have been calculated in the optimizedstructures of the investigated BNNRs. The results indicated that the stability and gap energy of the BNNR weredecreased whereas the polarizabilty was increased because in the C-doped structure. The calculated qcc valuesindicated that the electronic properties of the nitrogen atoms were influenced because of the C-doping more thanthe boron atoms.
