A Density Functional Theory Study of Boron Nitride Nano-Ribbons

Subject Areas : Journal of Physical & Theoretical Chemistry

Received: 2015-05-30 Accepted : 2015-05-30 Published : 2010-11-01

Keywords: Boron nitride, Nano-ribbon Carbon doping, Density functional theory,

Abstract :

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.

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A Density Functional Theory Study of Boron Nitride Nano-Ribbons